Evaluating Phytochemicals from Labisia pumila for Potential Healing Properties in Silico compared with the Specified Therapeutic Objectives

Prolonged inflammatory reactions and a lack of discernible progress in tissue regeneration beyond thirty days are common characteristics of chronic wounds. They also have a close relationship to extracellular matrix unbalanced protease activity. A thorough understanding of the underlying mechanism of chronic wounds is crucial for the development of target-specific treatment agents. Numerous research regarding chronic wounds have reported higher expressions of matrix metalloproteinases (MMPs). This in silico study has chosen MMPs as its therapeutic target because they are one of the key molecular players in chronic cutaneous wounds. Utilizing Lipinski's Rule of Five filter, phytochemicals from the native medicinal plant Labisia pumila were extracted from chemical databases and assessed for drug-likeness. Using AutoDock Vina via PyRx, a total of 24 lead compounds that met the predetermined criteria were virtual screened against the therapeutic targets MMP-1, MMP-8, MMP-9, and MMP-12. Eight of the best flavonoid compounds (quercetin, catechin, apigenin, genistein, daidzein, myricetin, epigallocatechin, and kaempferol) with binding affinity scores ranging from − 8.3 to -10.0 kcal/mol were identified as promising candidates for future wound healing drug design and development based on their conformations and binding affinity scores.