Targeting and ultrabroad insight into molecular basis of Resistance-nodulation-cell division efflux pumps.

ABSTRACT: Resistance-nodulation-cell devision (RND) efflux pump variants have attracted a great deal of attention for efflux of many antibiotic classes, which leads to multidrug-resistant bacteria. The present study aimed to discover the interaction between the RND efflux pumps and antibiotics, find the conserved and hot spot residues, and use this information to target the most frequent RND efflux pumps. Protein sequence and 3D conformational alignments, pharmacophore modeling, molecular docking, and molecular dynamics simulation were used in the first level for discovering the function of the residues in interaction with antibiotics. In the second level, pharmacophore-based screening, structural-based screening, multistep docking, GRID MIF, pharmacokinetic modeling, fragment molecular orbital, and

SUBMITTER: Seyedhosseini Ghaheh H 

PROVIDER: S-EPMC9515154 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature