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All Journal Jurnal Ilmu Kefarmasian Indonesia Indonesian Journal of Pharmaceutical Education
Pristiyantoro, Pristiyantoro
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Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Materials Science & Nanotechnology Medicine & Pharmacology Public Health

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Andrographis paniculata Burm. F. in-silico analysis compounds that function as an insulin sensitizer therapy for type 2 diabetes via peroxisome proliferator activated gamma receptors (pparγ) receptor activator Pristiyantoro, Pristiyantoro; Siswandono, Siswandono; Mumpuni, Esti
JURNAL ILMU KEFARMASIAN INDONESIA Vol 23 No 1 (2025): JIFI
Publisher : Faculty of Pharmacy, Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35814/jifi.v23i1.1651

Abstract

Type 2 diabetes mellitus (T2DM), characterized by insulin resistance, requires safer PPARγ-targeting therapies to overcome the limitations of current thiazolidinediones (e.g., hepatotoxicity of pioglitazone). Andrographis paniculata, a traditional medicinal plant, contains bioactive flavonoids with putative insulin-sensitizing effects, although their PPARγ binding mechanisms remain unexplored. This study conducted in silico screening of eight A. paniculata compounds against PPARγ (PDB:5Y2O) using: (1) molecular docking (Molegro Virtual Docker 2013.6.0.0) to calculate binding affinities (MolDock/Rerank scores) and hydrogen bond interactions; (2) physicochemical profiling (ChemDraw Ultra 22.2/Chem3D Ultra 22.2) for drug-likeness parameters; and (3) ADMET prediction (pkCSM) for pharmacokinetic and toxicity assessment, with pioglitazone as the positive control. The results showed that 5,4'-dihydroxy-7,8,2',3'-tetramethoxyflavone exhibited near-native binding (MolDock: -111.653 vs pioglitazone -137.994) with optimal ligand-receptor stabilization through strong hydrogen bonds (-7.840 kcal/mol) with Ser289, His323, and Tyr473, as well as hydrophobic interactions with Phe282 and Leu330. This compound also demonstrated better aqueous solubility (-3.404 vs -4.309 log mol/L; p<0.05) and a favorable safety profile (non-hepatotoxic, AMES-negative) despite lower Caco-2 permeability (0.141×10⁻⁶ cm/s). This study identifies 5,4'-dihydroxy-7,8,2',3'-tetramethoxyflavone as a lead PPARγ agonist from A. paniculata with enhanced safety and drug-like properties. The HBond score of -7.840 suggests improved target specificity compared to pioglitazone. In vitro validation of glucose uptake modulation is recommended to confirm its therapeutic potential.
Andrographis paniculata Burm. F. in-silico analysis compounds that function as an insulin sensitizer therapy for type 2 diabetes via peroxisome proliferator activated gamma receptors (pparγ) receptor activator Pristiyantoro, Pristiyantoro; Siswandono, Siswandono; Mumpuni, Esti
JURNAL ILMU KEFARMASIAN INDONESIA Vol. 23 No. 1 (2025): JIFI
Publisher : Faculty of Pharmacy, Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35814/jifi.v23i1.1651

Abstract

Type 2 diabetes mellitus (T2DM), characterized by insulin resistance, requires safer PPARγ-targeting therapies to overcome the limitations of current thiazolidinediones (e.g., hepatotoxicity of pioglitazone). Andrographis paniculata, a traditional medicinal plant, contains bioactive flavonoids with putative insulin-sensitizing effects, although their PPARγ binding mechanisms remain unexplored. This study conducted in silico screening of eight A. paniculata compounds against PPARγ (PDB:5Y2O) using: (1) molecular docking (Molegro Virtual Docker 2013.6.0.0) to calculate binding affinities (MolDock/Rerank scores) and hydrogen bond interactions; (2) physicochemical profiling (ChemDraw Ultra 22.2/Chem3D Ultra 22.2) for drug-likeness parameters; and (3) ADMET prediction (pkCSM) for pharmacokinetic and toxicity assessment, with pioglitazone as the positive control. The results showed that 5,4'-dihydroxy-7,8,2',3'-tetramethoxyflavone exhibited near-native binding (MolDock: -111.653 vs pioglitazone -137.994) with optimal ligand-receptor stabilization through strong hydrogen bonds (-7.840 kcal/mol) with Ser289, His323, and Tyr473, as well as hydrophobic interactions with Phe282 and Leu330. This compound also demonstrated better aqueous solubility (-3.404 vs -4.309 log mol/L; p<0.05) and a favorable safety profile (non-hepatotoxic, AMES-negative) despite lower Caco-2 permeability (0.141×10⁻⁶ cm/s). This study identifies 5,4'-dihydroxy-7,8,2',3'-tetramethoxyflavone as a lead PPARγ agonist from A. paniculata with enhanced safety and drug-like properties. The HBond score of -7.840 suggests improved target specificity compared to pioglitazone. In vitro validation of glucose uptake modulation is recommended to confirm its therapeutic potential.
Microbiological Evaluation of Garlic Extract and SwissADME Profiling of Allicin as an Antimicrobial Candidate Noordam, Errol Rakhmad; Haryanto, Kusno; Iin Hardiyati, Iin Hardiyati; Wilapangga, Anjas; Yudianto, Dian; Komarudin, Dede; Pristiyantoro, Pristiyantoro
Indonesian Journal of Pharmaceutical Education Vol 6, No 2 (2026): May–August 2026
Publisher : Jurusan Farmasi Universitas Negeri Gorontalo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.37311/ijpe.v6i2.37287

Abstract

This study aimed to evaluate the microbiological quality of garlic extract using a rapid ready-to-use plate system (Easy Plate) and to assess the physicochemical and pharmacokinetic properties of allicin through in silico analysis using SwissADME. Microbiological testing was performed on garlic extract samples targeting coliforms, Staphylococcus aureus, and Enterobacteriaceae. The in silico analysis evaluated physicochemical characteristics, solubility, pharmacokinetic properties, and drug-likeness parameters of allicin. The microbiological results showed no detectable bacterial growth in the tested garlic extract samples under the applied conditions. SwissADME analysis indicated that allicin has favorable properties, including compliance with Lipinski’s Rule of Five, balanced lipophilicity, good predicted water solubility, and high gastrointestinal absorption. These findings suggest that garlic extract exhibited acceptable microbiological quality under the present test conditions, while allicin demonstrated promising drug-like characteristics as a bioactive organosulfur compound. However, the microbiological findings should be interpreted cautiously because the intrinsic antimicrobial activity of garlic extract may affect microbial recovery, and the in silico results remain predictive and require further experimental validation.
Co-Authors Dede Komarudin Errol Rakhmad Noordam Esti Mumpuni, Esti Haryanto, Kusno Iin Hardiyati, Iin Hardiyati Siswandono, Siswandono Wilapangga, Anjas Yudianto, Dian