1Department of Biotechnology, Nehru Arts and Science College, Coimbatore - 641105, Tamil Nadu, India
1*Department of Biotechnology, Nehru Arts and Science College, Coimbatore - 641105, Tamil Nadu, India
2Department of Biotechnology, Nehru Arts and Science College, Coimbatore - 641105, Tamil Nadu, India
3Department of Science and Humanities, Nehru Institute of Engineering and Technology, Coimbatore - 641114, Tamil Nadu, India
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 the management of PCOS and related metabolic disorders.
Keywords: Amorphophallus paeoniifolius, cis-Vaccenic acid, Polycystic ovary syndrome (PCOS), Molecular docking, ADMET, and PASS prediction.
How to cite this article: Sreesaila NP, Nimmi OS, Ruban P, Yousuf S. In Silico Evaluation of Bioactive Compounds from Amorphophallus Paeoniifolius Ethanolic Tuber Extract As Potential Therapeutics for PCOS: Molecular Docking, ADMET and PASS Prediction Analysis. Int J Drug Deliv Technol. 2026;16(3): 214-233. DOI: 10.25258/ijddt.16.3.28
Source of support: Nil.
Conflict of interest: None