In Silico and In Vitro Analysis of Justicia adhatoda Methanol Extract: Molecular Docking Insights and a Promising Approach for Drug Discovery

Plants are a natural repository for therapeutic compounds. These are practically completely free of adverse effects. For their primary medical requirements, around three-quarters of the world's population turns to traditional medicine, with a significant proportion of these remedies derived from plant-based extracts and bioactive compounds. These phytoconstituents were obtained from various plant sections. This study investigated the antimicrobial activity of methanol extract of Justicia adhatoda against E. coli and S. aureus, demonstrating concentration-dependent inhibition. GC-MS analysis revealed 20 bioactive phytochemicals, including 1,2-Dimethoxy-4-[2-Nitroethenyl] Benzene, which exhibited potential anti-inflammatory activity via molecular docking against Mitogen-Activated Protein Kinase (MAPK). Phytochemical characterization, UV, FT-IR, and quantitative analysis confirmed the presence of bioactive compounds. These findings suggest Justicia adhatoda's potential as a natural antimicrobial and anti-inflammatory agent.