Insilico pharmacological profiling of Endostemon viscosus bioactive compounds targeting MMP-9 for wound healing

Plants have been valuable sources of bioactive compounds with therapeutic potential. The exploration of phytochemicals in plant extracts and essential oils has gained attention due to their biological activities and medicinal properties. This study investigated the phytochemicals in methanolic extracts and essential oils by analysing molecular docking and toxicological profiles of their bioactive and pharmacokinetic properties. Molecular docking using AutoDock Vina, integrated within PyRx version 0.8, was employed to dock the chemicals into the MMP-9 protein 1L6J. Among these, the highest-scoring compounds underwent pharmacokinetics, receptor-ligand interactions, and binding energy (kcal/mol) analysis after identification by GC-MS analysis. To prepare the grid boxes for docking, the active sites of MMP-9 were predicted using CASTp. The findings revealed that several active ingredients in the methanolic extract, particularly 3-fluoro-5-trifluoromethylbenzoic acid, exhibited favourable binding energy (kcal/mol) for MMP-9 and demonstrated molecular interactions such as hydrogen bonding with the key residue TYR 52. Conversely, most interactions formed by the essential oil compounds were hydrophobic. In addition to their biological activity, ADME prediction indicated that both the methanol extract and essential oil possessed adequate drug-likeness characteristics, such as high gastrointestinal absorbability and low permeability through the blood-brain barrier. Based on the toxicological predictions using AdmetSAR 1, the compounds were moderately toxic (class III); however, there were no indications of carcinogenic risk. The observed in silico characteristics of bioactive chemicals derived from E. viscosus suggest potential for wound healing applications, given their favourable pharmacokinetic predictions and predicted MMP-9 binding profiles, warranting further experimental validation.