BENZOIC ACID DERIVATIVES: ANTI-BIOFILM ACTIVITY IN PSEUDOMONAS AERUGINOSA PAO1, QUANTUM CHEMICAL CALCULATIONS BY DFT AND MOLECULAR DOCKING STUDY br


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Kinayturk N. K., ÖNEM E., OTURAK H.

BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA, vol.37, no.1, pp.171-181, 2023 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 37 Issue: 1
  • Publication Date: 2023
  • Doi Number: 10.4314/bcse.v37i1.14
  • Journal Name: BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, CAB Abstracts, Veterinary Science Database, Directory of Open Access Journals
  • Page Numbers: pp.171-181
  • Keywords: 2-Amino-4-chlorobenzoic acid, 4-Amino-2-chlorobenzoic acid, Quorum sensing, Molecular docking, PATHOGENESIS, BACTERIAL
  • Süleyman Demirel University Affiliated: Yes

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).