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Spectrochim Acta A Mol Biomol Spectrosc ; 220: 117102, 2019 Sep 05.
Artigo em Inglês | MEDLINE | ID: mdl-31146207

RESUMO

Quantum chemical analyses were performed over enrofloxacin and boron complexes. The most stable isomer of enrofloxacin was examined at M062X/6-31+G(d) level in gas phase. Structural and spectral characterizations of enrofloxacin and its complexes were performed at same level of theory. MEP maps of studied compound were calculated via ESP charges analyses. Some quantum chemical descriptors (QCDs) were calculated to determine the non-linear optical (NLO) and biological reactivity of studied molecules. Furthermore, molecular docking calculations between boron complexes and a protein (ID: 2ITN and 2ITV) were done. ADME analyses were done in the determination of the best drug candidate. As a result, complex (3) was found as the best in the NLO applications and it was found that complex (1) and (3) have similar biological reactivity in lung cancer treatment.


Assuntos
Compostos de Boro/química , Enrofloxacina/química , Antibacterianos/química , Antibacterianos/farmacocinética , Antineoplásicos/química , Antineoplásicos/farmacocinética , Compostos de Boro/farmacocinética , Cisplatino/química , Cisplatino/farmacologia , Inibidores das Enzimas do Citocromo P-450/química , Inibidores das Enzimas do Citocromo P-450/farmacologia , Enrofloxacina/farmacocinética , Ligação de Hidrogênio , Isomerismo , Espectroscopia de Ressonância Magnética , Conformação Molecular , Simulação de Acoplamento Molecular , Teoria Quântica , Receptores de Fatores de Crescimento do Endotélio Vascular/química , Receptores de Fatores de Crescimento do Endotélio Vascular/metabolismo , Espectrofotometria Infravermelho , Termodinâmica , Ureia/química
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