Title : Integrated experimental and computational insights into the phytochemical composition and bioactivities of Withania somnifera varieties
Abstract:
Ashwagandha (Withania somnifera), a highly valued medicinal plant of the Solanaceae family, exhibits remarkable therapeutic potential due to its diverse phytochemical composition. This study investigated six Ashwagandha varieties (Pushti, Poshita, Pratap, Chetak, NIM-118, and NIM-101) to evaluate phytochemical content and biological activities across different plant tissues.Phytochemical analyses targeted phenolic compounds, flavonoids, and withanolides using ethanolic-water and withanolide-enriched extracts. Quantitative profiling revealed significantly higher bioactive compound levels in Poshita, Chetak, and NIM-101 varieties.In vitro antioxidant assays demonstrated that withanolide-enriched extracts had superior radical scavenging activity, particularly in NIM-118 roots, Chetak leaves, and NIM-101 seeds. Antimicrobial evaluations showed potent activity against gram-positive bacteria such as Bacillus subtilis and Staphylococcus aureus subsp.aureus. High-Resolution Mass Spectrometry (HRMS) helped identify variety-specific withanolides and structural analogs linked to observed bioactivities. In silico molecular docking against oxidative stress and inflammation-related targets, combined with ADMET pharmacokinetic simulations, revealed strong binding affinities and favorable drug-like characteristics. Network pharmacology analyses further indicated associations with neuroprotective, adaptogenic, and immunomodulatory pathways. The integrated in vitro and in silico findings highlight distinct chemotypic variations among Ashwagandha varieties and identify promising candidates for pharmaceutical development. This comprehensive analysis enriches the chemotaxonomic understanding of Withania somnifera and provides a scientific basis for varietal selection, formulation standardization, and biotechnological applications in modern herbal therapeutics.
Keywords: Withania somnifera, Withanolides, Phytochemicals, Antioxidant activity, Antimicrobial activity, HRMS analysis, In silico studies
