Exploring the potential role of GyrA inhibiting quinoline analog: an in silico study.

ABSTRACT: Fluoroquinolone-resistant Pseudomonas aeruginosa poses a significant global health concern, particularly in healthcare settings. This opportunistic pathogen has developed resistance against multiple classes of antibiotics, rendering infections challenging to treat. The present study focused on identifying quinoline analogs as potential inhibitors of gyrA in fluoroquinolone-resistant P. aeruginosa. Utilizing structural bioinformatics, molecular docking, molecular dynamics (MD) simulations, and MM/PBSA binding energy analyses, the quinoline analog, N-benzylquinoline-8-sulfonamide (M2), emerged as the most promising candidate. Molecular docking revealed M2's better binding affinity to gyrA wild type as well as frequently observed mutants, demonstrated average binding energy of - 8.14 kcal/mol

SUBMITTER: Ghosh S 

PROVIDER: S-EPMC12216884 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature