In Silico Evaluation Oof Bioactive Compounds from Amorphophallus Paeoniifolius Ethanolic Tuber Extract As Potential Therapeutics for Pcos: Molecular Docking, Admet and Pass Prediction Analysis
Abstract
Polycystic ovary syndrome (PCOS) is a prevalent endocrine and metabolic disorder with limited safe therapeutic options.
This study investigated the ethanolic tuber extract of Amorphophallus paeoniifolius for its phytochemical composition,
molecular interactions with PCOS-associated targets, pharmacokinetic properties, and therapeutic potential using in silico
approaches. Qualitative screening revealed the presence of alkaloids, tannins, phenols, flavonoids, and carbohydrates.
GC–MS analysis identified 21 bioactive compounds, including linoleic acid, cis-vaccenic acid, palmitic acid ethyl ester,
stigmasterol, and β-sitosterol. Molecular docking demonstrated that linoleic acid and cis-vaccenic acid exhibited strong
binding affinities (–6.0 to –5.2 kcal/mol) with key PCOS-related proteins, comparable to standard drugs such as
metformin and clomiphene citrate, while steroidal compounds displayed moderate interactions. ADMET analysis
highlighted cis-vaccenic acid as the most pharmacokinetically favorable compound, with high gastrointestinal absorption,
optimal lipophilicity, good bioavailability, and minimal metabolic liabilities. Toxicity predictions confirmed safety, and
PASS analysis suggested multifunctional activity, including antidiabetic, antiviral, and antimutagenic properties. Overall,
cis-vaccenic acid emerges as a promising natural lead compound with strong target affinity, favorable pharmacokinetics,
and a safety profile, supporting further experimental evaluation for…
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