Repurposing of potential bioactive compounds from various database to study their effects on MMP-7 by virtual screening

Abstract

Matrix metalloproteinase-7 (MMP7), a member of the matrix metalloproteinase (MMP) family, is involved in the mediation of both agonist-induced vascular tone and cardiac remodelling. We aimed to study the effect of a few bioactive molecules on (MMP-7) by in silico analysis. Data of bioactive molecules were collected from Pubchem and NPACT databases. PDB database was used for the generation of the 3D structure of protein MMP-7. ADME/T properties showed 5 bioactive molecules obeying Lipkin’s rule. Based on molecular docking, β-Sitosetrol and calyxin B are the top two compounds possessing higher ligand efficiency and interactive with higher number of amino acids while targeting MMP-7. The findings of this in silico study indicate 5 bioactive molecules obeying Lipkin’s rule and out of these, two molecules may be considered as possible inhibitors of MMP-7.