Exploring In‐Silico, In‐Vitro Antioxidant, and Cytotoxic Potential of Valerian wallichii by On Cervical Epithelial Carcinoma (HeLa) Cell Lines

Abstract

Traditional medicinal practices often utilize herbal remedies for treating various diseases. This study focuses on exploring the phytochemical constituents, in‐silico, in‐vitro antioxidant, and anticancer activities of Valerian wallichii root extract on human cervical epithelial carcinoma (HeLa) cell lines. The molecular docking approach was employed to predict the ligand molecule's orientation within the receptor like EGFR (Epidermal growth factor receptor tyrosine kinase domain) (PDB ID: 1M17) using Schrodinger’s GLIDE model. Among the selected phytocompounds, Hesperidin, among selected compounds, showed strong interaction against EGFR, with a ‐8.701kcal/mol docking score. It interacted with MET 769, ASP 831, ASP 776, LEU 694, and ASN 818 residues, outperforming doxorubicin and further, various antioxidant activity was assessed and In‐vitro anticancer activity against HeLa cell lines was evaluated by hydroalcoholic root extract demonstrated antioxidant capacities, and selective cytotoxicity was observed, with IC50: 45.759 ± 0.42 µg/mL for the overall extract and IC50: 30.245 ± 0.58 µg/mL for the EAF fraction as compared to standard doxorubicin with IC50: 25.9891 ± 0.25 µg/mL, respectively. The present study concluded that Valerian wallichii L possesses potential human cervical epithelial carcinoma cell line inhibition properties based on the computer aided drug design models and in‐vitro activity.