Benzoic acid derivatives: Anti-biofilm activity in Pseudomonas aeruginosa PAO1, quantum chemical calculations by DFT and molecular docking study

Abstract

ABSTRACT. Quorum sensing (QS), used by many pathogenic bacteria to express virulence factors, is seen as a new and effective strategy to combat resistant bacteria. In this study, theoretical investigations were made on the structural data of molecules to support the inhibition effects of 2-amino 4-chloro benzoic acid and 4-amino 2-chloro benzoic acid molecules. Theoretical calculations were performed by using the density functional theory with the B3LYP function and aug-cc-pVDZ basis set in the gas phase of the isolated compounds in the ground state. The biological activities of the related compounds were theoretically investigated against Covid-19 protein (PDB ID: 6LU7).

KEY WORDS: 2-Amino-4-chlorobenzoic acid, 4-Amino-2-chlorobenzoic acid, Quorum sensing, Molecular docking

Bull. Chem. Soc. Ethiop. 2023, 37(1), 171-181.                                                            

DOI:https://dx.doi.org/10.4314/bcse.v37i1.14