Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures
Küçük Resim Yok
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Benzoxazole, ALIE, RDF, BDE, Moleculardocking, Antibacterial Activity, Molecular-Dynamics Simulations, Local Ionization Energies, Density-Functional Theory, Ft-Ir, Photocatalytic Degradation, Fukui Functions, Homo-Lumo, Antimicrobial Activity, Absolute Hardness, Uv Investigations
Kaynak
Journal Of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1141
