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All Journal The International Journal of Medical Science and Health Research The Indonesian Journal of General Medicine
Enricko Hotma Jonifar Siregar
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Dentistry Health Professions Medicine & Pharmacology Nursing Public Health Veterinary

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In Silico Evaluation of Phytochemicals from Amorphophallus muelleri as Potential PPARG Modulators in Polycystic Ovary Syndrome (PCOS): A Molecular Docking Study Melati Ganeza; Enricko Hotma Jonifar Siregar
The International Journal of Medical Science and Health Research Vol. 18 No. 10 (2025): The International Journal of Medical Science and Health Research
Publisher : International Medical Journal Corp. Ltd

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70070/rddj9034

Abstract

Objective: Polycystic Ovary Syndrome (PCOS) is a multifactorial endocrine disorder that affects women of reproductive age and is frequently associated with insulin resistance, hyperandrogenism, and metabolic abnormalities. Peroxisome Proliferator-Activated Receptor Gamma (PPARG) is a nuclear receptor involved in glucose and lipid metabolism and plays a pivotal role in the pathogenesis of PCOS. Amorphophallus muelleri is known to contain various fatty acid derivatives that may influence metabolic pathways through PPARG modulation. Methods: This study aimed to evaluate the binding affinity and interaction profiles of nine phytochemicals derived from A. muelleri toward PPARG using molecular docking analysis. The three-dimensional structure of PPARG (PDB ID: 3DZY) was retrieved from the Protein Data Bank, and docking simulations were conducted using the Molecular Operating Environment (MOE) software. Ligand preparation was performed through energy minimization using the MMFF94x force field, and the docking site was defined based on the co-crystallized ligand binding domain. Results: Docking results showed that all tested compounds had negative binding free energy values, indicating spontaneous interactions. Linoleic acid ethyl ester showed the strongest binding affinity with a docking score of –10.85 kcal/mol, followed by (9E)-9-octadecenoic acid (–10.42 kcal/mol) and 9-octadecenoic acid methyl ester (–10.20 kcal/mol). These compounds interacted with key residues in the PPARG ligand-binding domain, including Cys285, Tyr473, and His323, through hydrophobic interactions and hydrogen bonding, indicating a stable ligand–receptor complex. Conclusion: The findings of this study demonstrate that specific phytochemicals from Amorphophallus muelleri possess strong binding affinity and favorable interaction profiles with PPARG, supporting their potential relevance in the molecular mechanism underlying PCOS therapy.
Pharmacodynamic Profiling of Bevacizumab in Combination with Paclitaxel for Advanced Cervical Cancer: A Network Pharmacology and Molecular Docking Approach Melati Ganeza; Enricko Hotma Jonifar Siregar
The Indonesian Journal of General Medicine Vol. 21 No. 1 (2025): The Indonesian Journal of General Medicine
Publisher : International Medical Journal Corp. Ltd

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70070/mprsd476

Abstract

Introduction: Cervical cancer is a leading cause of cancer-related morbidity and mortality in women globally. The combination of Bevacizumab, an anti-VEGFA monoclonal antibody, with Paclitaxel-based chemotherapy has demonstrated significant clinical benefit in advanced stages, yet the underlying pharmacodynamic mechanisms of synergy are not fully understood. This study aims to elucidate these mechanisms using an integrated computational approach. Methods: A network pharmacology and molecular docking strategy was employed. Drug targets for Bevacizumab and Paclitaxel were sourced from DrugBank and PubChem, while cervical cancer-associated genes were obtained from GeneCards and DisGeNET. Shared targets were identified via intersection analysis. A Protein-Protein Interaction (PPI) network was constructed using STRING and analyzed with Cytoscape. Functional enrichment analysis (GO/KEGG) was performed using clusterProfiler and DAVID. Molecular docking simulations between Bevacizumab-VEGFA and Paclitaxel-β-tubulin were conducted using AutoDock Vina. Results: Intersection analysis yielded 168 overlapping targets. PPI network topology identified VEGFA, AKT1, TP53, EGFR, and MAPK1 as core hub proteins. Enrichment analysis revealed significant involvement in biological processes and pathways central to cervical cancer, including angiogenesis, apoptosis, PI3K-AKT, VEGF, mTOR, p53, and MAPK signaling (p < 0.01). Molecular docking confirmed strong binding affinities for Bevacizumab with VEGFA (-10.2 kcal/mol) and Paclitaxel with β-tubulin (-9.8 kcal/mol). Discussion: The findings suggest that the Bevacizumab-Paclitaxel combination exerts synergistic anti-tumor effects through multi-target, multi-pathway regulation. Bevacizumab inhibits angiogenesis and may promote vascular normalization, potentially enhancing Paclitaxel delivery. Paclitaxel induces mitotic arrest and apoptosis. Their concerted action on interconnected hubs and pathways (PI3K-AKT, VEGF, mTOR, p53, MAPK) provides a mechanistic rationale for the improved clinical outcomes observed in trials like GOG-240. Conclusion: This integrative computational study delineates a pharmacodynamic model for the synergy of Bevacizumab and Paclitaxel in advanced cervical cancer, involving complementary modulation of angiogenesis, proliferation, and apoptosis pathways. The results support the clinical use of this combination and highlight the utility of network pharmacology and molecular docking as predictive tools in oncology.
Co-Authors Melati Ganeza