Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1141, Issue -, Pages 495-511Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2017.04.010
Keywords
Benzoxazole; ALIE; RDF; BDE; Moleculardocking; Antibacterial activity
Categories
Funding
- Schrodinger Inc.
- Ministry of Education, Science and Technological Development of Serbia [01171039, TR 34019]
- Ankara University [16H0237002]
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N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-phenylacetamide (NBBPA) was synthesized in this study as an original compound in order to evaluate its antibacterial activity against representative Gram-negative and Gram-positive bacteria, with their drug-resistant clinical isolate. Microbiological results showed that this compound had moderate antibacterial activity. Study also encompassed detailed FT-IR, FT-Raman and NMR experimental and theoretical spectroscopic characterization and assignation of the ring breathing modes of the mono-, ortho- and tri-substituted phenyl rings is in agreement with the literature data. DFT calculations were also used to identify specific reactivity properties of NBBPA molecule based on the molecular orbital, charge distribution and electron density analysis, which indicated the reactive importance of carbonyl and NH2 groups, together with bromine atom. DFT calculations were also used for investigation of sensitivity of the NBBPA molecules towards the autoxidation mechanism, while molecular dynamics (MD) simulations were used to investigate the influence of water. The molecular docking results suggest that the compound might exhibit inhibitory activity against GyrB complex. (C) 2017 Elsevier B.V. All rights reserved.
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