Computational study of effective matrix metalloproteinase 9 (MMP9) targeting natural inhibitors.

ABSTRACT:

Object

The present study screened ideal lead natural compounds that could target and inhibit matrix metalloproteinase 9 (MMP9) protein from the ZINC database to develop drugs for clear cell renal cell carcinoma (CCRCC)-targeted treatment.

Methods

Discovery Studio 4.5 was used to compare and screen the ligands with the reference drug, solasodine, to identify ideal candidate compounds that could inhibit MMP9. The LibDock module was used to analyze compounds that could strongly bind to MMP9, and the top 20 compounds determined by the LibDock score were selected for further research. ADME and TOPKAT modules were used to choose the safe compounds from these 20 compounds. The selected compounds were analyzed using the CDOCKER module for molecular docking and feature mapping for ph

SUBMITTER: Liu N 

PROVIDER: S-EPMC8544340 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature