In-silico SCREENING OF FLAVONOIDS AS AgrA INHIBITORS BY MOLECULAR DOCKING, NORMAL MODE ANALYSIS, AND ADMET STUDY

Abstract

Excessive and prolonged intake of antibiotics results in the emergence of antibiotic-resistant pathogenic bacterial strains. As a consequence, managing bacterial infections with currently available antibiotics is extremely challenging. In order to tackle the bacterial resistance, bacterial communication mechanism, especially bacterial quorum sensing (QS) is targeted. In agr QS system, the various gene expression involved in the secretion of virulence factors can be attenuated by inhibiting the DNA-AgrA interactions. Here, we docked twenty flavonoids with previously homology modeled AgrA proteins together with PDB ID: 4G4K (template protein of the homology models) using the AutoDock tool. Out of twenty flavonoids, three flavonoids (dracorhodin, acacetin, anMd oroxylin A) exhibited promising binding free energies (