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 analyzing 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 MMP-9 protein 1L6J. Among these, the highest-scoring compounds underwent pharmacokinetics, receptor-ligand interactions, and binding affinity 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 significant affinity for MMP-9 and strong interactions, including 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 characteristics of bioactive chemicals derived from E. viscosus support their potential application in wound healing, suggesting that these compounds have favorable pharmacokinetic and safety profiles and exhibit a high MMP-9 inhibitory capacity.