Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli F_OF₁-ATP Synthase.

ABSTRACT: With the uncontrolled growth of multidrug-resistant bacteria, there is an urgent need to search for new therapeutic targets, to develop drugs with novel modes of bactericidal action. FoF1-ATP synthase plays a crucial role in bacterial bioenergetic processes, and it has emerged as an attractive antimicrobial target, validated by the pharmaceutical approval of an inhibitor to treat multidrug-resistant tuberculosis. In this work, we aimed to design, through two types of in silico strategies, new allosteric inhibitors of the ATP synthase, by targeting the catalytic β subunit, a centerpiece in communication between rotor subunits and catalytic sites, to drive the rotary mechanism. As a model system, we used the F1 sector of Escherichia coli, a bacterium included in the priority list of multidru

SUBMITTER: Avila-Barrientos LP 

PROVIDER: S-EPMC9138118 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature