Structural systems pharmacology: A framework for integrating metabolic network and structure-based virtual screening for drug discovery against bacteria.

ABSTRACT: Advances in genome-scale metabolic models (GEMs) and computational drug discovery have caused the identification of drug targets at the system-level and inhibitors to combat bacterial infection and drug resistance. Here we report a structural systems pharmacology framework that integrates the GEM and structure-based virtual screening (SBVS) method to identify drugs effective for Escherichia coli infection. The most complete genome-scale metabolic reconstruction integrated with protein structures (GEM-PRO) of E. coli, iML1515_GP, and FDA-approved drugs have been used. FBA was performed to predict drug targets in silico. The 195 essential genes were predicted in the rich medium. The subsystems in which a significant number of these genes are involved are cofactor, lipopolysaccharide (LPS) bi

SUBMITTER: Nazarshodeh E 

PROVIDER: S-EPMC8670682 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature