Volume 8 ; Issue 2 ; in Month : July-Dec (2025) Article No : 173
Anitha K, Anand M, Prasanth P, et al.

Abstract

Numerous pharmacological activities are present in Vitex negundo, a well-known medicinal plant used in traditional medicine. This study employs an in-silico approach to evaluate the potential of Vitex negundo against squamous cell carcinoma (SCC), a common form of skin cancer. Ethanol extraction of Vitex negundo roots was conducted to isolate bioactive compounds, followed by preliminary phytochemical screening. A virtual library of 56 ligands reported in literature from the ethanolic root extract was assembled and subjected to molecular docking studies targeting the epidermal growth factor receptor (EGFR), a key protein involved in SCC progression. Docking was performed using AutoDock 1.5.6, and subsequent screening for drug-likeness and toxicity was carried out via SwissADME and OSIRIS Toxicity Explorer. The top-scoring ligands demonstrated strong binding affinity to EGFR alongside favorable pharmacokinetic and safety profiles, indicating their promising therapeutic potential against SCC. These findings provide a foundation for further experimental validation and drug development involving Vitex negundo bioactives for skin cancer treatment.

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