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1.
Int J Mol Sci ; 24(1)2022 Dec 28.
Artigo em Inglês | MEDLINE | ID: mdl-36613962

RESUMO

The paper compares the experimental FT-IR, UV-vis, and 1H NMR spectra of isoconazole and bifonazole with the density functional theory (DFT) calculations using different functionals. The results were compared with previously reported data related to their analogue, posaconazole. The analysis of calculated IR spectra with use of CAM-B3LYP (isoconazole) or B3LYP (bifonazole) functionals shows good accordance with the experimental IR spectrum. The best compatibility between the experimental and theoretical UV spectra was observed with the use of B3LYP or wB97XD functionals for isoconazole or bifonazole, respectively. The reason for the difference in the UV-vis spectra of isoconazole and bifonazole was discussed based on linear response time-dependent DFT and natural bond orbital methods. The calculated 1H NMR spectrum shows that the DFT formalism, particularly the B3LYP functional, give an accurate description of the isoconazole and bifonazole chemical shifts.


Assuntos
Teoria Quântica , Análise Espectral Raman , Modelos Moleculares , Espectroscopia de Infravermelho com Transformada de Fourier , Espectrofotometria Ultravioleta , Termodinâmica , Vibração
2.
J Mol Model ; 21(5): 105, 2015 May.
Artigo em Inglês | MEDLINE | ID: mdl-25851105

RESUMO

Leflunomide is a disease-modifying antirheumatic drug with antiinflammatory and immunosuppressive activity used for the treatment of psoriatic and rheumatoid arthritis. It undergoes rapid metabolization to teriflunomide, a metabolite that is responsible for the biological activity of leflunomide. Continuing our investigations on the interactions of biologically important azahetarenes with the environment, we focused on leflunomide and its active metabolite, teriflunomide, considering the interactions teriflunomide-amino acid within the target protein (dihydroorotate dehydrogenase) using density functional theory, as well as ONIOM techniques. The results of theoretical studies have shown that the interactions of teriflunomide with tyrosine and arginine involve principally the amide fragment of teriflunomide. The presence of the internal hydrogen bond between (Z)-teriflunomide carbonyl oxygen and enolic hydroxyl decreases the interaction strength between teriflunomide and tyrosine or arginine. Even the E isomer of teriflunomide would usually provide a stronger interaction teriflunomide-amino acid than the Z isomer with the internal hydrogen bond.


Assuntos
Artrite Reumatoide/tratamento farmacológico , Crotonatos/química , Isoxazóis/administração & dosagem , Modelos Moleculares , Toluidinas/química , Antirreumáticos/administração & dosagem , Antirreumáticos/química , Antirreumáticos/metabolismo , Sítios de Ligação , Crotonatos/metabolismo , Di-Hidro-Orotato Desidrogenase , Metabolismo Energético/efeitos dos fármacos , Humanos , Ligação de Hidrogênio , Hidroxibutiratos , Isoxazóis/química , Isoxazóis/metabolismo , Leflunomida , Espectroscopia de Ressonância Magnética , Nitrilas , Oxirredutases atuantes sobre Doadores de Grupo CH-CH/antagonistas & inibidores , Oxirredutases atuantes sobre Doadores de Grupo CH-CH/química , Toluidinas/metabolismo
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