Identification of novel bacterial urease inhibitors through molecular shape and structure based virtual screening approaches.

ABSTRACT: The enzyme urease is an essential colonizing factor of the notorious carcinogenic pathogen Helicobacter pylori (H. pylori), conferring acid resistance to the bacterium. Recently, antibiotic resistant strains have emerged globally with little to no alternative treatment available. In this study we propose novel urease inhibitors capable of controlling infection by H. pylori and other pathogenic bacteria. We employed hierarchal computational approaches to screen new urease inhibitors from commercial chemical databases followed by in vitro anti-urease assays. Initially ROCS shape-based screening was performed using o-chloro-hippurohydroxamic acid followed by molecular docking studies. Out of 1.83 million compounds, 1700 compounds were retrieved based on havi

SUBMITTER: Imran M 

PROVIDER: S-EPMC9052855 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature