Anti-herpes and anti-ulcer potential of methanolic extracts from fruits of Solanum torvum and Solanum pubescens. (Solanaceae) through GCMS analysis and an in silico study

Solanum torvum and Solanum pubescens (Solanaceae) are medicinal plants with diverse therapeutic applications. This study evaluated phytocompounds from their methanolic extracts using GC–MS analysis, identifying over 60 compounds. Biological activities were predicted through literature review, followed by ADMET profiling using ADMETlab 2.0 to assess drug-likeness. Compounds satisfying Lipinski’s rule, pharmacokinetic, and solubility criteria were subjected to virtual screening. Thymidine kinase of Herpes Simplex Virus-1 and TNF-α converting enzyme were selected as targets for anti-herpes and anti-ulcer activity, respectively. Molecular docking and 100 ns molecular dynamics simulations revealed strong binding affinities and stable interactions, supporting their therapeutic potential.