Ligand-based pharmacophore modeling and molecular dynamic simulation approaches to identify putative MMP-9 inhibitors.

ABSTRACT: MMP-9 is a calcium-dependent zinc endopeptidase that plays a crucial role in various diseases and is a ubiquitous target for many classes of drugs. The availability of MMP-9 crystal structure in combination with aryl sulfonamide anthranilate hydroxamate inhibitor facilitates to accentuate the computer-aided screening of MMP-9 inhibitors with the presumed binding mode. In the current study, ligand-based pharmacophore modeling and 3D-QSAR analysis were performed using 67 reported MMP-9 inhibitors possessing pIC₅₀ in the range of 5.221 to 9.000. The established five-point hypothesis model DDHRR_1 was statistically validated using various parameters R ² (0.9076), Q ² (0.8170), and F value (83.5) at a partial least square of four. Hyp

SUBMITTER: Sanapalli BKR 

PROVIDER: S-EPMC9037691 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature