Jurnal Kimia Valensi is a double blind peer-reviewed and open access journal published by Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University. This journal focuses on chemical research, particularly research related to the use of Indonesia's natural resources in the development of nanomaterials, pharmaceutical and food industries. We welcome articles coming from Indonesia and overseas, capturing the rapid development of chemistry.
Department of Chemistry, Faculty of Science and Technology Syarif Hidayatullah Jakarta State Islamic University
Microwave-Assisted Method for Synthesizing UV-Protective Methoxy-Benzylidene Cyclohexanone Derivatives Using Green Solvents
Benzylidene cyclohexanone derivatives are known for their significant biological activities; however, traditional synthesis methods often involve non-eco-friendly processes and solvents. This research aims to identify the optimal solvent for maximum yield and to evaluate the UV-protection activity. The synthesis was conducted through a Claisen-Schmidt condensation reaction under NaOH catalysis with microwave irradiation for 60 seconds. Solvents tested included H2O, H2O/MeOH (1:1 v/v), H2O/EtOH (1:1 v/v), MeOH, and EtOH. Reaction purity was assessed using TLC scanning. The product with the highest purity was recrystallized from EtOH and characterized by melting point, UV-Vis, FT-IR, ¹H-NMR, and GC-MS analysis. The UV-protection activity was evaluated in vitro. The results indicate the successful synthesis of two benzylidene cyclohexanone derivatives: (2E,6E)-bis(4-methoxybenzylidene) cyclohexanone (yellow needles) and (E)-2-(4-methoxybenzylidene) cyclohexanone (orange). The H2O/MeOH (1:1 v/v) solvent provided the highest yields of 58.49% and 62.71%, respectively. The (2E,6E)-bis(4-methoxybenzylidene) cyclohexanone demonstrated a high SPF value of 9.908, offering maximum protection at 50 ppm concentration, while the mixed compound, (E)-2-(4-methoxybenzylidene) cyclohexanone, achieved an SPF of 15.324, categorized as ultra protection.
Jurnal Kimia VALENSI, Volume 12, No. 1, May 2026
Copyright (c) 2026 Muchammad Ikmal Abdillah, Dayu Arinda, Dini Rohmawati, Cornelia Budimarwanti, Sri Handayani https://creativecommons.org/licenses/by-sa/4.0
Evaluating Sodium Carbonate as an Alternative Carbon Source for Euglena gracilis Growth
Microalgae utilize dissolved inorganic carbon species such as dissolved carbon dioxide (CO2), bicarbonate (HCO3-), and carbonate (CO32-) for photosynthesis, depending on medium pH. Carbonate salts have been investigated as an alternative inorganic carbon carrier in microalgal cultivation systems. This study evaluated the effects of different sodium carbonate (Na₂CO₃) concentrations on the growth behavior of Euglena gracilis under non-aerated cultivation conditions. Cultivation was conducted in F1 medium supplemented with Na₂CO₃ concentrations of 0, 20, 40, 60, 80, and 100 mg/L. Biomass was monitored using UV–Vis spectrophotometry at 680 nm and converted to dry weight (g/L). Rather than promoting growth, Na₂CO₃ supplementation generally accelerated biomass decline, which was analyzed using a first-order decay model. Higher Na₂CO₃ concentrations were associated with greater biomass decline, reaching up to approximately 49% reduction after 15 days. The decay rate constants were 2.2 × 10⁻³, 3.9 × 10⁻³, 2.5 × 10⁻², 3.79 × 10⁻², 4.26 × 10⁻², and 3.08 × 10⁻² day⁻¹ for 0, 20, 40, 60, 80, and 100 mg/L, respectively. The results indicate that Na₂CO₃ supplementation under acidic and non-aerated conditions did not improve E. gracilis growth within the tested concentration range. The observed biomass decline was likely influenced by multiple interacting factors, including altered ionic conditions and limited gas transfer. These findings provide an initial evaluation of Na₂CO₃ supplementation as an alternative inorganic carbon source for E. gracilis cultivation.
Copyright (c) 2026 Syamsul Rahmadi, Hanifrahmawan Sudibyo, Arief Budiman https://creativecommons.org/licenses/by-sa/4.0
Synthesis of 3-(4-Hydroxy-3-Methoxyphenyl)-1-(2-Hydroxyphenyl)-Propenone as a Colorimetric Chemosensor for Hydrogen Phosphate Anions
Hydrogen phosphate is an important anion in environmental and biological systems; however, its excessive presence in water can contribute to eutrophication and water quality degradation. The synthesis and application of 3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)-propenone (HMPP) as a colorimetric chemosensor for hydrogen phosphate (HPO₄²⁻) anions have been investigated. HMPP was synthesized via Claisen–Schmidt condensation of vanillin and 2-hydroxyacetophenone, obtained in 34% yield of the target compound. The colorimetric response of HMPP was evaluated toward various anions, including F⁻, Cl⁻, Br⁻, CN⁻, HPO₄²⁻, and CO₃²⁻. The results showed that HMPP exhibited a distinct response toward HPO₄²⁻; however, the presence of other anions caused varying degrees of interference, with CO₃²⁻ showing minimal effect, while Cl⁻, CN⁻, and Br⁻ reduced the response to a greater extent. This behavior is attributed to hydrogen-bonding interactions between HMPP and HPO₄²⁻, which enhance intramolecular charge transfer (ICT). The applicability of HMPP was further evaluated in spiked tap water samples, demonstrating satisfactory recovery in the range of 105.47–107.50%, indicating acceptable accuracy and reliability. Therefore, HMPP demonstrates potential as a colorimetric chemosensor for hydrogen phosphate anions in water samples.
Copyright (c) 2026 Arfiani Nur, Abdul W. Wahab, Indah Raya, Paulina Taba, Muharram Muharram, M. Yasser, Fadliah Fadliah, Andi N. Fitriani, Artati Artati, Aisyah Aisyah, Ummi Zahra, Herlina Rasyid, Bambang Purwono, Nunuk H. Soekamto https://creativecommons.org/licenses/by-sa/4.0
Distinguishing Pure Honey from Honey Adulterated with Added Sugar Using the LC–MS/MS Method
Honey adulteration through the addition of sugar such as liquid sugar, cane sugar, fructose, and glucose remains a major concern affecting honey quality and authenticity. This study aimed to differentiate pure honey, sugar-adulterated honey, and synthetic honey using a liquid chromatography tandem mass spectrometry (LC-MS/MS) fingerprinting approach. Samples included pure acacia (A), longan (K), and kapok/randu (N) honeys, their corresponding sugar-adulterated variants, and synthetic honey (S) as a negative control. The results demonstrated that LC-MS/MS fingerprints effectively distinguished pure honey from adulterated and synthetic samples. Pure honeys exhibited more complex and specific metabolite profiles, whereas sugar addition led to simplified chromatographic patterns dominated by sugar-related compounds. Fructose- and glucose-adulteration produced metabolite profiles most similar to synthetic honey, with randu honey showing the highest sensitivity to fructose addition. Fructosylated compounds such as N-(1-deoxy-1-fructosyl)phenylalanine (Fru-Phe) and isomaltol were identified as indicators of sugar addition and thermal processing. In contrast, biologically and botanically derived metabolites, including umbelliferone, indoleacrylic acid, hypoxanthine, O-glutarylcarnitine, cyclic melatonin, phenethyl tiglate, and indole-3-carboxaldehyde, reflected nectar origin and natural biological processes. The detection of phenanthrene-3,4-diol further indicated environmental influences on honey composition. Overall, integrating processing indicators with biological and botanical markers provides a comprehensive and reliable framework for honey authentication via LC-MS/MS fingerprinting.
Copyright (c) 2026 La Ode Sumarlin, Etyn Yunita, Agustina Senjayani, Vetty Megantari https://creativecommons.org/licenses/by-sa/4.0
Preparation of Thin Film CuSnO3 by Dip Coating Method: Structural, Optical, and Electrical Properties for Dye-Sensitized Solar Cell Applications
This study addresses the critical need for cost-effective, earth-abundant alternatives to Indium Tin Oxide (ITO) by developing transparent and conductive Copper Stannate (CuSnO₃) thin films via sol-gel dip-coating. Using diethanolamine (DEA) and monoethanolamine (MEA) as chelating agents to enhance film stability and uniformity, the synthesized films were calcined at 550 °C, yielding predominantly amorphous structures that minimize grain boundary recombination. Characterization revealed crack-free morphologies with a thickness of approximately 1.88 μm, while optical analysis showed band gap energies ranging from 2.16 eV (DEA) to 2.31 eV (MEA), suitable for visible-light absorption. Electrical measurements indicated significant improvements in conductivity, with MEA-modified films achieving 173.58 S/m and DEA-modified films reaching 3600 S/m.When used as photoelectrodes in Dye-Sensitized Solar Cells (DSSCs) with natural sensitizers, the films demonstrated successful photovoltaic performance, with Quercetin yielding the highest power conversion efficiency of 0.26%, thereby validating solution-processed amorphous CuSnO₃ as a viable, low-cost material for scalable optoelectronic applications.
Copyright (c) 2026 Hary Sanjaya, Hermansyah Aziz, Yeni Stiadi, Syukri Arief, Yohandri Yohandri, Septian Budiman https://creativecommons.org/licenses/by-sa/4.0
Lanthanum Metal-Organic Frameworks as Binding Agent in Diffusive Gradients in Thin Films (DGT) for Phosphate Monitoring: Influence of pH and Competing Anions
Phosphate mobility and bioavailability play critical roles in aquatic ecosystems, yet conventional monitoring methods are limited by sample disturbance and poor representation of in-situ conditions. The Diffusive Gradients in Thin Films (DGT) technique overcomes these limitations by enabling passive, in-situ measurement that accurately reflects natural solute diffusion and sediment resupply dynamics. This study introduces lanthanum metal-organic frameworks (La-MOF) as a novel selective binding agent in a DGT for in situ phosphate monitoring. La-MOF was synthesized via solvothermal using DMF (La-MOF 1) and mixed DMF/water (La-MOF 2), then characterized by XRD, FTIR, SEM-EDX, and BET analysis. Structural characterization confirmed successful framework formation for both materials. La-MOF 2 exhibited improved crystallinity, more homogeneous morphology, higher specific surface area (84.96 m2 g-1) and larger pore volume (0.090 cc g-1) compared to La-MOF 1. The selectivity performance of La-MOF DGT was evaluated across pH 2-11 and in the presence of competing anions (NO3-, SO42-, and CO32-). Optimal phosphate uptake occurred at pH 4-7, corresponding to the predominance of H2PO4- species. The inhibitory effect on phosphate uptake followed the order: NO3⁻ > CO3²⁻ > SO4²⁻. These findings demonstrate the potential applicability of La-MOF as a selective binding agent for DGT-based phosphate monitoring in aquatic environments.
Copyright (c) 2026 Citra Santikasari, Asep Saefumillah, Agustino Zulys, Meyliana Wulandari https://creativecommons.org/licenses/by-sa/4.0
α-Glucosidase Inhibitory Activity of Triglycerides and Methyl Linoleate of Murraya koenigii Spreng from Malaysia
This study was designed to examine the α-glucosidase inhibitory activity of triglycerides and methyl linoleate isolated from the root extract of Murraya koenigii Spreng in Malaysia. Although M. koenigii has been widely reported for its medicinal properties, few studies have examined the α-glucosidase inhibitory activity of its isolated lipid compounds, particularly triglycerides and methyl linoleate. The chemical compounds were obtained by cold extraction with various solvents and purified by chromatographic techniques, including NMR, MS, and IR analyses. Antidiabetic activity was evaluated using an α-glucosidase inhibitory assay. The results of these studies indicated that triglyceride (1) (IC50 = 33.6 ± 0.05 µg/mL) from the hexane crude extract and methyl linoleate (2) (IC50 = 13.9 ± 0.19 µg/mL) from the methanol crude extract exhibited potent inhibitory activity in the α-glucosidase inhibitory assay. The results showed that root extracts of M. koenigii exhibit significant antidiabetic activity, which may help identify new chemical classes of natural antidiabetic substances.
Copyright (c) 2026 Noor Hazlina Ibrahım, Mohd Azlan Nafiah, Muhammad Hafiz Husna Hasnan, Supriatno Salam, Siow-Ping Tan, Tarso Rudiana https://creativecommons.org/licenses/by-sa/4.0
Modification of NiW/Al₂O₃ Bimetallic Catalysts by ZSM-5, HY Zeolite, and Amorphous Silica Additions for Heavy Gas Oil (HGO) Hydrotreating
The NiW/γ-Al₂O₃ bimetallic catalyst is widely used in the hydrotreating of heavy gas oil (HGO) fractions to remove impurities, particularly sulfur-containing compounds (hydrodesulfurization, HDS) and polycyclic aromatic hydrocarbons (hydrodearomatization, HDA). The incorporation of additives into the alumina support can enhance catalytic activity by increasing surface acidity and improving textural properties. This study aims to synthesize, characterize, and evaluate the performance of NiW/γ-Al₂O₃ catalysts modified with zeolitic (ZSM-5 and HY zeolite) and amorphous silica additives on HDS and HDA of HGO. Catalysts were prepared via the wet impregnation method using supports containing 3 wt% additive. Among the synthesized materials, the NiW/γ-Al₂O₃ catalyst incorporating ZSM-5 exhibited the highest crystallinity, with metal loadings of 4.960 wt% Ni and 16.269 wt% W. This catalyst showed a surface area of 153.415 m²/g, a pore diameter of 116.643 Å, and a total acidity of 0.496 mmol/g. Hydrotreating evaluation demonstrated that the ZSM-5–modified NiW/γ-Al₂O₃ catalyst yielded a product with 4.50 ppm sulfur (99.96% HDS conversion) and 10.66% aromatics (54.10% HDA conversion) at 360 oC.
Copyright (c) 2026 Sarwan Sarwan, Isalmi Aziz, Wawan Rustyawan, Fuady Hanief, Nurhasni Nurhasni, Siti Nurbayti, Yulyani Nur Azizah https://creativecommons.org/licenses/by-sa/4.0
Kinetic Behavior and Stability of Alginate-Immobilized Urease from Green Bean Seeds (Phaseolus vulgaris)
The industrial application of urease is limited due to its low reusability, which can be overcome by immobilization. Furthermore, the utilization of urease from plants such as mung bean seeds, which is affordable and readily available, offers a sustainable alternative to commercial enzymes. This study aimed to immobilize urease extracted from green bean seeds using an alginate matrix and to evaluate its kinetic and stability characteristics. Urease activity was measured at 500 nm using the Nessler method. Kinetic analysis showed that immobilization decreased Vmax from 0.674 to 0.223 M min-1 and increased KM from 0.005169 to 0.006755 M. After incubation at 35 oC for 180 min, immobilized urease showed higher relative activity (52.26%) than free enzyme (42.82%). Stored at 4 oC for 9 days, the enzyme preserved 56.68% of its relative activity. The immobilized urease displayed the ability to be reused up to five cycles. SEM analysis showed morphological changes in the beads after enzyme incorporation, while EDX confirmed an increase in the elemental composition of the immobilized beads. This study shows that urease from green bean seeds can be effectively immobilized in an alginate matrix to produce a stable, reusable, low-cost biocatalyst with potential for application in urea biosensors.
Copyright (c) 2026 Zusfahair Zusfahair, Sifa Nurfadillah Setiawan, Dian Riana Ningsih, Bilalodin Bilalodin, Amin Fatoni, Niken Istikhari Muslihah https://creativecommons.org/licenses/by-sa/4.0
Development and Characterization of Gelatin-Based Bio-Nanocomposite Films Reinforced with Carbon Dots for Enhanced Mechanical and Optical Properties
Gelatin-based bio-nanocomposite films reinforced with carbon dots were developed and characterized to evaluate their mechanical, thermal, and optical properties. The films were prepared with carbon dot concentrations of 0.0, 0.1, 0.5, and 1.0% (w/w) to examine the effect of nanofiller incorporation. Optical analysis showed enhanced ultraviolet–visible absorption at 339–344 nm and red-shifted fluorescence emission at 500–517 nm under 400 nm excitation, indicating improved light-responsive behavior. The addition of carbon dots significantly improved tensile strength, elongation at break, and Young’s modulus, demonstrating enhanced flexibility and mechanical performance. Furthermore, carbon dots reduced the water vapor transmission rate and transparency while increasing film density, indicating improved barrier properties. The film containing 0.5% carbon dots showed the most balanced performance, with a tensile strength of 27.43 ± 0.71 MPa, elongation at break of 23.17 ± 1.66%, and Young’s modulus of 0.26 ± 0.03 GPa. Structural analysis confirmed no significant changes in chemical composition and showed uniform dispersion of carbon dots. Thermal analysis indicated improved stability with a melting temperature of 167°C. These findings highlight the potential of gelatin-based bio-nanocomposite films for sustainable packaging applications.
Copyright (c) 2026 Prima Soheti, Charlena Charlena, Noviyan Darmawan, Mala Nurilmala https://creativecommons.org/licenses/by-sa/4.0
Molten Salt Synthesis of the Plate-Like ABi4Ti4O15 (A= Ba, and Pb) for Methylene Blue Removal via Phocatalysis Effect
One of the promising technologies for the treatment of dye-containing wastewater is photocatalysis. Among the compounds reported to exhibit good photocatalytic activity are Aurivillius compounds with plate-like morphology. In this study, the plate-like ABi4Ti4O15 (A= Ba and Pb) compounds was synthesized using the molten salt method. Diffractogram confirmed that the target compounds BaBi4Ti4O15 and PbBi4Ti4O15 were successfully synthesized but still found the impurities compound. And also the differences in the type of A-site cation (Ba and Pb) also affect the local structure, meanwhile, the SEM image showed that the particle morphology of all samples is plate-like, however, the particle size obtained is not uniform and agglomerated. The plot tauc calculations showed that BaBi4Ti4O15 has a band gap energy of 3.28 eV (378 nm), while that of PbBi4Ti4O15 is 3.03 eV (409.19 nm). Differences in the type of A-site cation (Ba and Pb) affect the band gap energy of the four-layer Aurivillius compound ABi4Ti4O15. Then the lower band gap energy of PbBi₄Ti₄O₁₅ results in a higher degradation capability toward methylene blue compared to BaBi₄Ti₄O₁₅. It also related to higher reaction rate constant of PbBi4Ti4O15. In addition, the another factor also influences the yield of methylene blue degradation by PbBi4Ti4O15 is its higher adsorption ability.
Copyright (c) 2026 Anton Prasetyo, Muhammad Lathif Al-Abror, Usman Ali Rouf, Erna Hastuti, Widiya Nur Safitri, Arie Hardian https://creativecommons.org/licenses/by-sa/4.0
Indonesian Black Tea (Camellia sinensis) as a Potential Acetylcholinesterase Inhibitor Against Alzheimer’s Disease: Docking, DFT, and In Vitro Evidence
Alzheimer’s disease (AD) is a progressive neurodegenerative disorder predominantly affecting the elderly and characterized by dementia. AD pathology involves impaired cholinergic neurotransmission, largely due to β-amyloid (Aβ) plaque accumulation, which inhibits choline acetyltransferase (ChAT) and reduces acetylcholine (ACh) levels. Acetylcholinesterase (AChE) contributes to AD progression by hydrolyzing ACh and promoting Aβ plaque formation, making it a key therapeutic target. This study investigated natural compounds from black tea (Camellia sinensis) as potential AChE inhibitors. Molecular docking analyses assessed interactions between bioactive compounds from aqueous black tea extracts and AChE, followed by evaluation of bioavailability, biological activity, toxicity, stability, and reactivity. Epigallocatechin gallate exhibited the strongest binding affinity (∆Gbind = –12.2740 kcal/mol), forming extensive interactions with the catalytic active site located at the bottom of a deep and narrow gorge (~20 Å). Density Functional Theory (DFT) analysis confirmed its high stability and favorable reactivity in complex with AChE. In vitro validation using black tea extracts from Bogor, Indonesia, showed significant AChE inhibition with an IC50 value of 44.85 ± 1.48 µg/mL. These findings highlight the promising potential of Indonesian black tea as a natural alternative for Alzheimer’s disease therapy.
Jurnal Kimia VALENSI, Volume 11, No. 2, November 2025
Copyright (c) 2025 Mega Safithri, Rini Kurniasih, Dimas Andrianto, Ukhradiya Magharaniq Safira Purwanto, Muhammad Marsha Azzami Hasibuan, Rini Madyastuti Purwono, Maheswari Alfira Dwicesaria, John G. Acton https://creativecommons.org/licenses/by-sa/4.0
Eudesman-Type Sesquiterpenoids from Stem Bark Dysoxylum gaudichaudianum and Cytotoxic Evaluation Against Human HeLa Cervical Cancer
Two eudesmane-type sesquiterpenoids were isolated from the stem bark of Dysoxylum gaudichaudianum: 6α-hydroxy-eudesm-4(15)-en-1-one (1) and eudesm-4(15),7-dien-1β-ol (2). This study represents the first report of these compounds not only from D. gaudichaudianum but also from the genus Dysoxylum. The cytotoxic potential of two sesquiterpenoids was assessed against human cervical carcinoma (HeLa) cells employing the Resazurin-based PrestoBlue assay. Using cisplatin as a positive control, compound 1 exhibited moderate cytotoxicity with an IC₅₀ of 28.04 µM, whereas compound 2 showed comparatively weaker activity, with an IC₅₀ of 58.37 µM. Their structures were elucidated through comprehensive spectroscopic analyses, including HR-ESI-MS, ¹H NMR, and ¹³C NMR. Structure–activity relationship analysis indicates that hydroxylation at C-6 enhances cytotoxic activity, whereas the C-6/C-7 olefinic moiety reduces potency, likely due to increased molecular rigidity, highlighting key structural features for activity modulation in the eudesmane scaffold.
Copyright (c) 2025 Faizah Maira, Al Arofatus Naini, Tri Mayanti, Kindi Farabi, Sofa Fajriah, Rurini Retnowati, Unang Supratman https://creativecommons.org/licenses/by-sa/4.0
Unraveling the Influence of Type and Position Heteroatoms (N, O, S) on Asphaltene Aggregation Patterns
Asphaltenes, the heaviest fraction in petroleum and coal, are composed of polycyclic aromatic hydrocarbons (PAHs) with aliphatic side chains and heteroatoms (N, O, S). Previous studies have shown that these heteroatoms have a significant influence asphaltene aggregation. This study investigates the impact of heteroatom position and type, as well as solvent, on asphaltene aggregation behavior by employing molecular dynamics simulations of modified CA21 asphaltene. Simulations were conducted using GROMACS 2024.3. Analysis of simulation trajectories revealed that in water, all asphaltene models exhibited asphaltene-asphaltene radial distribution functions (RDFs) below 1 nm, indicating predominantly parallel or parallel-offset π-π interactions. In contrast, asphaltenes with an oxygen heteroatom at the end of the aliphatic chain when dissolved in hexane and toluene solvents, displayed unique shape aggregation, attributed to hydrogen bonding between the terminal oxygen atoms. The presence of heteroatoms within the aliphatic chain generally slowed aggregation, with the observed order of aggregation rates being S > N > O.
Copyright (c) 2025 Mia Ledyastuti, Intan Maulidhian Aribowo, Muhammad Fahri Afiki https://creativecommons.org/licenses/by-sa/4.0
In-Silico Studies of Potential Anti-Alzheimer Compounds from Spondias dulcis
Alzheimer's is a chronic neurodegenerative disease characterized by low levels of acetylcholine and the accumulation of abnormal neuritic plaques, leading to rapid memory decline and cognitive impairment. Compounds found in the kedondong plant (Spondias dulcis) have been reported to exhibit in vitro activity as acetylcholinesterase inhibitors. This study examines the potential of active compounds in Spondias dulcis in their interaction with acetylcholinesterase, an enzyme implicated in the pathogenesis of Alzheimer's disease. The enzyme was obtained from the Protein Data Bank (PDB ID: 4EY7). The test ligands were screened based on Lipinski's rule and docked with the receptor. The results of molecular docking which yielded the five best affinity energy values were followed by ADMET testing (absorption, distribution, metabolism, excretion, and toxicity). The test ligand ellagic acid deoxyhexoside showed binding energy at -11.213 kcal/mol. Molecular dynamics simulations were performed using YASARA with AMBER14 force fields for 50 ns. The test ligand ellagic acid eoxyhexoside showed an MM-PBSA value of -51.277 kcal/mol and exhibited good complex stability with an average total RMSD value of 2 Å and low inter-residue fluctuation values. These findings are consistent with the results obtained from the comparator ligand, donepezil. Therefore, compounds in Spondias dulcis have the potential to act as acetylcholinesterase inhibitors and can be considered for the development of therapies for Alzheimer's disease.
Copyright (c) 2025 Ahmad Fathoni https://creativecommons.org/licenses/by-sa/4.0
Isolation, Characterization, and Identification of Root-Associated Endophytic Bacteria Producing Chitinase from Strawberry Plants
Endophytic bacteria inhabiting root tissues represent a promising resource for biotechnological applications, particularly as chitinase producers for biological control. This study aimed to isolate, characterize, and identify chitinase-producing endophytic bacteria from strawberry (Fragaria spp.) roots. Root samples underwent a surface sterilization process and serial dilutions before being planted on selective media with a chitin colloidal substrate. They were then characterized morphologically and identified molecularly through analysis of the 16S rRNA gene. The results of the initial screening using agar medium with chitin colloidal substrate at a temperature of 37 °C yielded four bacterial isolates. Two of the bacterial isolates showed high chitinolytic index (CI), where isolate RS-A1 had a CI (1.55) and isolate RS-A2 had a CI (1.65). The electrophoresis of the 16S rRNA PCR product showed an amplicon of approximately 1300 bp. BLAST analysis against GenBank showed that isolate RS-A1 had 98.06% similarity to Acinetobacter baumannii, whereas isolate RS-A2 had 97.21% similarity to Bacillus aerius. The quantitative result of specific chitinase activity was highest in the RS-A2 isolate at 0.01146 U/mg, while that of the RS-A1 isolate was 0.00781 U/mg. These results indicate that endophytic bacteria from strawberry plant roots have the potential to act as biocontrol agents.
Copyright (c) 2026 Nur Aulia, Hasnah Natsir, Ahyar Ahmad, Nunuk Hariani Soekamto, Abd. Wahid Wahab, Rugaiyah Andi Arfah, Harningsih Karim https://creativecommons.org/licenses/by-sa/4.0
Hydrothermal Growth of Titanium Dioxide Thin Films on Conductive Substrates: Insights into Optical Properties
Titanium dioxide (TiO2) thin films were deposited on fluorine-doped tin oxide (F:SnO2/FTO) conducting glass using the hydrothermal method. The X-ray diffraction (XRD) patterns confirmed that the TiO2 thin films crystallize in the rutile phase, exhibiting high crystallinity. The Fourier Transform Infrared (FTIR) spectrum confirmed the interaction between the FTO substrate and the TiO2 layer, indicated by an absorption peak in the range of 400 cm-1 to 900 cm-1. These peaks correspond to Ti–O–Ti and Ti–O vibrations within the octahedral structure of TiO₆ and Sn–O–Ti vibrations, indicating the bonding between the FTO substrate and the TiO₂ surface. Scanning Electron Microscopy (SEM) images provide detailed visualization of the morphological features of the TiO₂ thin films deposited on FTO glass, as evidenced by the prolonged hydrothermal processing resulting in the formation of thicker films. In addition, the interface between the TiO₂ layer and the FTO substrate is well-defined and continuous. UV-Visible Diffuse Reflectance Spectroscopy (UV-Vis DRS) analysis showed enhanced light absorption with increasing film thickness, which was also visually noticeable. As a result, the band gap energy decreases with increasing thickness, indicating that less energy is required to excite electrons from the valence band to the conduction band.
Copyright (c) 2025 Yulia Eka Putri, Tio Putra Wendari, Retno Dyah Wulandari, Melvi Muharmi, Mai Efdi, Refinel Refinel https://creativecommons.org/licenses/by-sa/4.0
Experimental and Molecular Docking Study of 3′,4′,5′-Trimethoxychalcones Targeting Overexpressed Protein in HCT-116 Colon Cancer Cells
Cancer poses a substantial global health challenge. Colorectal cancer (CRC) is the second leading cause of cancer-related mortality after lung cancer and is associated with high mortality rates worldwide. Chalcones have attracted significant interest because of their diverse biological properties, including potential anticancer effects. In this study, five 3′,4′,5′-trimethoxychalcones (1-5) were tested against HCT-116 colon cancer cells using an MTT assay for the first time. Molecular docking was conducted to predict molecular interactions targeting three proteins (tubulin, EGFR, and CDK2). Among the five, four compounds (1, 3, 4, and 5) exhibited strong inhibitory activity against HCT-116 colon cells, with IC50 values < 10 µM. Compounds 1-5 showed potency as drug candidates based on the Lipinski rules and pharmacokinetic profiles using SwissADME and pkCSM online tools. Moreover, molecular docking was performed on compound 5 against three protein targets (tubulin, EGFR, CDK2) with binding affinities of -7.4, -7.3, and -8.5 kcal/mol, respectively, and showed major H-bond interactions. Therefore, these results suggest that compound 5 could be a potential inhibitor to be developed in future studies, both in vitro and in vivo, to understand its inhibition mechanism and efficacy.
Copyright (c) 2025 Ade Danova, Piyanuch Wonganan, Elvira Hermawati, Fera Kurniadewi, Iqbal Musthapa, Warinthorn Chavasiri https://creativecommons.org/licenses/by-sa/4.0
Synthesis and Characterization of Copoly(Anethole-Stearyl Acrylate) as Phenol Adsorbent
This study aims to synthesize copoly (Anethole-stearyl acrylate, SA) through cationic polymerization at room temperature (28–36°C) under a nitrogen atmosphere. The synthesis was carried out without a solvent using BF3O(C2H5)2 as the initiator. SA was added in varying weights of 2%, 4%, and 6% relative to anethole. The product obtained from the synthesis was then applied as a phenol adsorbent using the batch method at different contact times. FTIR (Fourier Transform Infrared) analysis showed that methoxy group (-OCH3) termination occurred at wavenumber 1147 cm-1, followed by the loss of vinyl group (C=C) at 1633–1654 cm-1. In addition, the loss of =C-H vinyl bending and stretching group absorption occurred at 964–998 cm-1 and 3025–3095 cm-1, respectively. Structural analysis using 1H-NMR showed the loss of the vinyl group proton signal at a chemical shift (δH) of 5.8–39 ppm. The addition of 2%, 4%, and 6% SA led to an increase in intrinsic viscosity of 26.891, 41.093, and 55.336, respectively. The morphology of copoly showed the presence of various cavities. The degradation temperature of the product increased with the addition of SA. During the application of copoly as a phenol adsorbent, the 6% (w/w) concentration had the largest adsorption capacity of 2.22 mg/g.
Copyright (c) 2025 Desi Suci Handayani, Edi Pramono, Anita Kusuma Dewi https://creativecommons.org/licenses/by-sa/4.0
Chemometric Analysis for Heavy Metal Pollution Assessment of Beach Sediments in Balongan, Indramayu
Balongan is a coastal area whose waters are vulnerable to contamination heavy metals due to anthropogenic activities, particularly oil refinery operations. This study aimed to (1) characterize the physicochemical properties and quantify heavy metal concentrations in sediments from Balongan; (2) identify the contamination level, sources, spatial distribution, and ecological risk; and (3) analyze inter-parameter relationships, site similarities, and dominant factors controlling contamination pattern variability using a chemometric approach. Sampling was conducted in May 2025, and heavy metal analysis was performed using F-AAS. The results showed that the concentrations of Pb, Cu, Zn, and Cr remained within safe limits, whereas Cd and Ni exceeded the threshold values. Cd was predominantly attributed to anthropogenic sources (CF>6), whereas Ni was mainly attributed to natural processes (CF<1). Although still below threshold values, Pb, Cu, Zn, and Ni concentrations were higher at sites closer to the oil refinery, suggesting influences from oil-related activities. Elevated Cd and Ni concentrations were the primary contributors to sediment toxicity, with PERI values ranging from moderate to severe. The clay fraction and organic matter showed positive correlations with heavy metals. Thus, the dominant factors controlling the variability of contamination patterns are the similarity of pollution sources and sediment physicochemical properties.
Copyright (c) 2026 Andi Budi Bakti, Muhammad Yudhistira Azis https://creativecommons.org/licenses/by-sa/4.0
Preparation and Characterization of Pt/TiO2 Nanotube Arrays (TNAs) Cathode by Photoreduction Method for Hydrogen Evolution
TiO2 nanotube arrays were fabricated using a two-step anodization method. TNAs have been modified by the photoreduction technique with Pt as the cathode in the photoelectrocatalytic zone for the reduction reaction of H+ to produce hydrogen. TNAs with Pt were modified using H2PtCl6 as the precursor by immersion of this solution on the TNA substrate. Pt/TNAs were characterized using SEM-EDX, UV-Vis DRS, XRD, Raman Spectroscopy, Photoluminescence (PL), and photoelectrochemical analysis. The results show that the morphology of TNAs in the tube forms 2.1mm in height, and Pt nanoparticles are formed on the mouth wall of the tube with a size of approximately 10nm. EDX analysis shows that the composition of Pt/TNAs is approximately 0.15%, Ti 37.09%, and O 62.76%, indicating that Pt has been decorated on the TNAs photoanode. The band gap of Pt/TNAs was 2.82 eV. The diffractogram shows three groups of diffraction peaks, indicating the presence of anatase TiO2, Ti as a substrate, and Pt, which has been modified in the TNAs. The Raman peaks of TNAs are confirmed to appear at Raman shifts of 144.75, 196.51, 395.94, 517.14, and 638.85 cm-1. PEC cathodes for hydrogen production using Pt-decorated TNAs have been successfully prepared using photoreduction.
Copyright (c) 2025 Sherly Kasuma Warda Ningsih, Rahmat Wibowo, Jarnuzi Gunlazuardi https://creativecommons.org/licenses/by-sa/4.0
In Silico Analysis of Tea Leaf Compounds Targeting Inflammatory Pathways and Acne-Related Genes
Acne (Acne vulgaris) is a chronic skin disease affected by Cutibacterium acnes infection and inflammatory pathways that trigger innate immune responses, such as inflammasome activation. The expression of inflammation-related genes plays a critical role in acne pathogenesis and immune modulation. This study aims to identify compounds from tea leaves (Camellia sinensis var. assamica) that can treat acne by influencing the expression of inflammatory-related genes through in silico analysis. The GSE6475 dataset was utilized to identify differentially expressed genes (DEGs) between acne-affected and normal skin samples (each group n=6). A total of 573 DEGs were identified and mapped to the KEGG inflammatory pathway. The hub gene analysis results showed six genes, including CXCL1, STAT1, and PIK3 (adj. P-value < 0.05). These key genes were then used to cross-validate skin grouping with acne lesions and normal skin. The structure of compounds (natural products) in tea leaves (C. sinensis var. assamica) was obtained from the PubChem database, and their activity against target proteins associated with the identified key genes was predicted using the SkelSpheres descriptor and Support Vector Regression method. This quantitative structure–activity relationship (QSAR)-based machine learning approach was selected because it enables high-throughput prediction of inhibitory potential using chemical descriptors and experimentally derived bioactivity data, providing broader predictive power than conventional molecular docking or molecular dynamics, which rely mainly on structural and energetic estimations. The in-silico prediction results showed that compounds such as theobromine, assamsaponin, procyanidin, and caffeine have exhibited good predicted activity (IC₅₀ ranging from 1.125 to 1.320 μM) as potential inhibitors of the PI3K/Akt pathway, which is known to play a role in the pathogenesis of acne.
Copyright (c) 2025 La Ode Sumarlin, Siti Nurbaya, Meyliana Wulandari, Syed Azhar Syed Sulaiman https://creativecommons.org/licenses/by-sa/4.0
Exploring Brazilin as a Potential Breast Cancer Therapy via Molecular Dynamics Simulation Targeting ERα, 17β-HSD1, and NUDT5 Receptors
Breast cancer remains one of the leading causes of cancer-related mortality worldwide, suggesting the need for novel therapeutic agents with greater efficacy and fewer side effects. Brazilin, a natural flavonoid compound isolated from Caesalpinia sappan L., has shown promising anticancer activity, particularly against breast cancer cells. This study explores the therapeutic potential of brazilin by evaluating its interactions with three key molecular targets: estrogen receptor alpha (ERα), 17β-hydroxysteroid dehydrogenase 1 (17β-HSD1), and Nudix hydrolase 5 (NUDT5). Using molecular dynamics (MD) simulations, the study assesses the stability and binding interactions of complex systems. The results indicate that brazilin forms a stable complex with ERα, demonstrated by a low RMSD (2.6 Å) and strong hydrogen bonding with Glu353, occupancies of 97.8%, and minimal flexibility at the binding site (average RMSF < 2.5 Å). The binding free energy (ΔG Total) for the ERα–brazilin complex was -54.28 kcal/mol, indicating a stronger affinity than the reference ligand 4-hydroxytamoxifen. Brazilin also showed favorable binding with 17β-HSD1 and NUDT5, with binding energies of -39.71 kcal/mol and -23.23 kcal/mol, respectively. These findings suggest that brazilin may modulate critical targets involved in breast cancer progression, particularly in hormone receptor-positive subtypes. Further experimental validation is necessary to confirm its efficacy and optimize its therapeutic potential.
Copyright (c) 2025 Umi Baroroh; Jasmine Aulia Dasilva; Melvia Sundalian, Dewi Astriany, Arif Nur Muhammad Ansori, Jonie C. Yee https://creativecommons.org/licenses/by-sa/4.0
Copper-Supported Crosslinked Chitosan–Glutaraldehyde/Zinc Oxide: Interfacial Structure, Cyclic Voltammetric Behavior, and Reproducibility
Chitosan-based nanocomposite coatings are promising low-cost electrochemical materials, but the relationship between interfacial structure and voltammetric performance remains insufficiently understood. This study investigated the cyclic voltammetric behavior, reproducibility, and cycling stability of a copper-supported crosslinked chitosan–glutaraldehyde/zinc oxide coating. Structural and electrochemical characterization was performed using Fourier transform infrared spectroscopy, scanning electron microscopy/energy-dispersive X-ray spectroscopy, and cyclic voltammetry in 0.1 M phosphate-buffered saline and 0.01 M K₃[Fe(CN)₆]/0.10 M KCl. The coating showed Schiff-base crosslinking, Zn-related interactions, compact morphology, good attachment to copper, and distributed Zn-containing domains without obvious large-scale agglomeration. Electrochemically, the coating exhibited quasi-reversible behavior in both media. Ferricyanide produced sharper redox features, current ratios closer to unity, and stronger anodic linearity with the square root of scan rate than phosphate-buffered saline. The apparent diffusion coefficient estimated from the ferricyanide anodic response was on the order of 10⁻⁵–10⁻⁶ cm² s⁻¹. Reproducibility across ten independently prepared electrodes was acceptable, with lower variability in ferricyanide than in phosphate-buffered saline, and the voltammetric profile was retained over 15 cycles. These results demonstrate a stable and reasonably reproducible electrochemical interface with potential for future sensing applications.
Copyright (c) 2026 Anceu Murniati, Restu Muchammad Ibrahim, Intan Mulya Ewangga, Rolan Rusli https://creativecommons.org/licenses/by-sa/4.0
Exploration of Tempeh and Kidney Bean (Phaseolus vulgaris) Biscuits as Inhibitors of Angiotensin-Converting Enzyme (ACE-I)
The study aims to improve the nutritional value of biscuits made from wheat flour and red kidney bean tempeh flour to functional antihypertensive biscuit as functional food by inhibiting angiotension-converting enzyme (ACE-I). Kidney beans were fermented for 32 hours at room temperature using 0.2% tempeh yeast. The tempeh was dried and ground using blender, filtered through a 100-mesh sieve. Kidney bean tempeh flour was then mixed with wheat flour in ratios of 40:60, 50:50, 60:40, 70:30, and 80:20.The dough was mixed with eggs, margarine, butter, and sugar, then baked in an oven. Organoleptic tests showed that panelists preferred biscuits 70:30 ratio of kidney bean tempeh flour to wheat flour, with texture, color, and aroma scores all above 3.The highest ACE-inhibitory activity 95.58% was observed in biscuits with an 80:20 ratio. Maillard reaction products in the biscuits contributed to increased ACE-I activity. Peptides of kidney bean tempeh are believed to play an active role in lowering blood pressure in vitro. Total phenolic and flavonoid contents were 0.025 mg GAE and 0.323 mg QE/g, respectively. These compounds also enhanced ACE-inhibitory properties. Based on the research, biscuits made from kidney bean tempeh flour show promising potential for development as functional antihypertensive food.
Copyright (c) 2025 Sri Yadial Chalid, Siti Nurbayti, Safira Ramadhani, Anna Muawanah, Sandra Hermanto, Tarso Rudiana https://creativecommons.org/licenses/by-sa/4.0
Decolorization of Reactive Black 5 by Myceliophthora thermophila KLUM1
This research aimed to ascertain the impact of alkaline lignin of teak sawdust on the synthesis of ligninase and decolorization of Reactive Black 5 (RB5) by M. thermophilia KLUM1, also to elucidate the mechanism of mycoremediation. This research was conducted within the cultivation of the spore suspension in a co-culture setting. The RB5 dye percentage decolorization and ligninase activity were produced by varying the addition of alkaline lignin. The results show that the addition of 0.5% alkaline lignin accelerates the production of ligninase in the Kirk medium. However, adding more than 0.5% alkaline lignin does not affect the highest amount of ligninase produced. The increase in RB5 dye decolorization by M. thermophila KLUM1 is proportional to the increase in alkaline lignin in the medium. The percentage of wood-rot fungi decolorization in Kirk medium with and without lignin with the addition of 0.5%, 1%, and 2% lignin on the 10th day was 26.29%, 29.51%, 34.74%, and 40.43%, respectively. The decolorization process of RB5 by M. thermophilia KLUM1 in Kirk medium with alkaline lignin occurs through several mechanisms, i.e., enzymatic degradation, adsorption by the growing mycelia, and alkaline lignin present in the medium.
Jurnal Kimia VALENSI, Volume 11, No. 1, May 2025
Copyright (c) 2025 Evi Susanti, Rizky Febriani Jati, Dwi Apriani, Suharti Suharti, Mieke Alvionita https://creativecommons.org/licenses/by-sa/4.0
TiO2/Zeolite Coal Fly Ash Nanocomposite for Photodegradation of Naphthol Blue Black Dye: Optimization and Mechanism under Visible Light
Naphthol Blue Black (NBB) is a water-insoluble synthetic azo dye with a molecular weight of 616.49 g/mol that requires alkaline treatment for solubility and poses environmental risks by reducing water quality, increasing BOD and COD, and disrupting aquatic ecosystems. The TiO₂/Zeolite Fly Ash nanocomposite represents a promising material for the photocatalytic degradation of NBB. Analysis of the TiO2/zeolite fly ash nanocomposites revealed the presence of Ti-O-Si and Ti-O-Al functional groups, along with a suitable band gap energy value of 2.85 eV for visible light consumption. The average particle size is 62-75 nm, with a relatively high crystallinity of 95.64%. The insertion of TiO2 into the surface of the zeolite changes the size of the catalyst from 62-75 nm to 10 nm and 98.2% crystallinity. An emphasis was placed on the key parameters governing the degradation process. The test results showed that the degree of degradation increases at lower pH, while changes in catalyst dosage and initial dye concentrations do not significantly affect the degradation of NBB. The addition of H2O2 demonstrates the increasing degradation efficiency. The optimum operating process was carried out by adding 1.2 % (v/v) of H2O2, the pH 2, 0.1% (w/v) of catalyst, an initial concentration NBB of 12 mg/l, and irradiating under visible light for 75 minutes. It was a short period to produce the best conditions for degrading 12 mg/l naphthol blue-black, with a degradation efficiency of 99.68%. The rate of photodegradation kinetics had a reaction rate constant of 0.0312 min-1 and was followed a pseudo-first-order Langmuir-Hinshelwood. From the results, it was found that adsorption is an essential factor in the photodegradability of the dye. The linear transform of the Langmuir isotherm curve was further used to determine the characteristic parameters, which included the maximum absorbable dye quantity Qmax=11,8217 mgg-1. LC-MS/MS analysis identified the compounds formed through the photocatalytic degradation of naphthol blue-black dye into lower-molecular-weight molecules, such as benzoic acid, maleic acid, and phenol, which can gradually break down naturally into carbon dioxide and water.
Copyright (c) 2025 Linda J Kusumawardani, Yulian Syahputri, Muhammad Fathurrahman, Apriyansyah Apriyansyah https://creativecommons.org/licenses/by-sa/4.0
Efficacy Test of Prototype Kit for Detection Bacillus cereus and Listeria monocytogenes in Processed Meat using Real-time PCR Method
According to the World Health Organization (WHO), harmful agents such as Bacillus cereus and Listeria monocytogenes are responsible for 600 million cases of disease and 420,000 deaths annually. This research aims to test the effectiveness of the real-time PCR method for developing a prototype kit to detect pathogenic bacteria in processed meat. As a comparison, the and conventional PCR methods were used to obtain the accuracy, specificity, sensitivity, and effectiveness of the real-time PCR method. All the samples were cultured in solid media agar, performed amplification using specific primers cyt-K 2 and hly using PCR and real-time PCR. Meatballs, nuggets, and sausages, five samples each, were found to be positive positively contaminated with all targeted bacteria. However, they did not provide specific results using solid media culture and the PCR method. In addition, the real-time PCR method using prototype kit formulas accomplished that all contaminated samples had a Ct value smaller than the negative control, NTC (No Template Control), and had a similar melting curve to the positive control. This establishes that the real-time PCR method clarifies that all samples were contaminated with target bacteria. A formula was developed in the prototype kit with real-time PCR methods that can be used and applied on a commercial scale efficiently and precisely.
Copyright (c) 2025 Muktiningsih - Nurjayadi, Tiara Fahriza, Adinda Myra Amalia Putri, Atikah Nur Rahmawati, Ayu Berkahingrum, Rosita Gio Anggraeni, Gladys Indira Putri, Jefferson Lynford Declan, Dandy Akbar, Irvan Maulana, Maharanianska Azzahra, Muhammad Arkent Shangkara, Irma Ratna Kartika, Fera Kurniadewi, Dalia Sukmawati, Sri Rahayu, Vira Saamia, I Made Wiranatha, Bassam Abumoelak, Hesham A El Enshasy https://creativecommons.org/licenses/by-sa/4.0
Isolation of Endophytic Pseudomonas Strains from Papaya Leaves and Their Extracellular Enzyme Production and Antioxidant Profile
Endophytic bacteria, symbiotic microorganisms residing in plant tissues, produce bioactive compounds similar to host plants, such as antioxidants. These antioxidants are crucial in combating free radicals linked to degenerative diseases. This study isolates and characterizes two endophytic bacterial strains from papaya leaves, exploring their enzymatic and antioxidant activities. Two isolates of endophytic bacteria from papaya leaves were obtained, F1-A and F1-B. F1-A endophytic bacteria are types of monobacilli, Gram-positive bacteria. F1-B endophytic bacteria are types of Bacilli. Using 16S rRNA analysis, both isolates were predicted to belong to the Pseudomonas bacterial strain. Research on optimizing their growth under various temperatures and pH conditions showed that both isolates grow best at 37°C. F1-B provides a better opportunity as a source of industrial enzymes because it can excrete amylase, urease, cellulose, and protease enzymes compared to F1-A, which can only produce amylase and protease enzymes. Nevertheless, F1-A can act as a potent antioxidant with an IC50 of 34.18 ppm compared to F1-B, which has an IC50 value of 292.31 ppm. The IC50 value of the F1-A isolate was not much different from the IC50 of quercetin, which was 12.50 ppm. The ability of F1-A as an antioxidant is also influenced by the results of phytochemical screening, which can contain more secondary metabolites than F1-B. These results highlight the potential of Pseudomonas strains as sources of industrial enzymes and natural antioxidants, warranting further investigation.
Copyright (c) 2025 Purbowatiningrum Ria Sarjono https://creativecommons.org/licenses/by-sa/4.0
A Novel Benzenesulfonylurea-Substituted Pyridazinone Derivative with Antidiabetic Effect as the Peroxisome Proliferator-activated Receptor (PPAR-γ) Agonist
Peroxisome Proliferator-activated Receptor (PPAR-γ) protein is one of the target proteins for insulin sensitivity therapy in Type 2 DM. PPAR-γ has a key role as a nuclear receptor that regulates the expression of several metabolism-related genes. This research aims to synthesize a novel benzenesulfonylurea-substituted pyridazinone derivative, namely (E)-N'-(1-(4-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)- yl)phenyl)ethylidene)-4-methylbenzenesulfonohydrazide (8) and predicted it activity as the PPAR-γ agonist using a molecular docking approach and ADMET profiles. The compound 8 was obtained through a Schiff base condensation reaction between compound 6, p-tosyl hydrazine, and a glacial acetic acid catalyst using monowave. The purity of the compound was determined by TLC test, and melting point measurement. The structure was confirmed through FTIR, 1H-NMR, C-NMR and HRMS analysis. Molecular docking studies were carried out on the crystal structure of the human PPAR-γ Ligand Binding Domain target protein in complex with the α-aryloxyphenyl acetic acid agonist (PDB ID 1ZEO). The results of the docking show that compound 8 has a lower binding free energy than rosiglitazone (positive control) with a free energy value (S score) = -13.513 kcal/mol and -8.3089 kcal/mol, respectively. Compound 8 can form two hydrogen bonds with residues His323 and Ser289, π-π interactions with Phe363 and π-H interactions with Cys285. The interactions are similar to the interaction between the native ligand agonists α-aryloxyphenyl acetic acid and rosiglitazone with the target protein. Furthermore, compound 8 is predicted to have a moderate ADME profile. The results support that compound 8 can be developed as a PPAR-γ agonist candidate for the antidiabetic therapeutic agent.
Copyright (c) 2025 Yuni Fatisa, Elvi Yenti, Arif - Yasthophi https://creativecommons.org/licenses/by-sa/4.0