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Synthesis, quantification, dft Calculation and molecular docking of (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone
Indian Journal of Biochemistry and Biophysics ( IF 1.476 ) Pub Date : 2020-09-30
Fathima M Shahana, A Yardily

In this study, the novel compound (4-amino-2-(4-methoxyphenyl)aminothiazol-5yl)(thiophene-2-yl)methanone was synthesized and structure of the compound was elucidated by FTIR, 1H NMR, 13C NMR, and High resolution mass spectrometric techniques. The compound was optimized with B3LYP-6-311+G (d, p) density functional theory method. Stability and intermolecular charge transfer have been analyzed by natural bond orbital analysis. Total energy levels of HOMO-LUMO orbitals, Mulliken atomic charges, and vibrational calculation were analyzed. Molecular docking was carried out to understand the antiviral activity, the pharmacokinetic behaviour and hydrogen bonding interaction of the analogue with the help Hex 8.0 software.

中文翻译:

(4-氨基-2-(4-甲氧基苯基)氨基噻唑-5基)(噻吩-2-基)甲酮的合成,定量,dft计算和分子对接

在该研究中,合成了新型化合物(4-氨基-2-(4-甲氧基苯基)氨基噻唑-5基)(噻吩-2-基)甲酮,并通过FTIR,1 H NMR,13 C NMR阐明了该化合物的结构。,以及高分辨率质谱技术。使用B3LYP-6-311 + G(d,p)密度泛函理论方法对化合物进行了优化。稳定性和分子间电荷转移已通过自然键轨道分析进行了分析。分析了HOMO-LUMO轨道的总能级,Mulliken原子电荷和振动计算。进行了分子对接,以了解借助Hex 8.0软件的类似物的抗病毒活性,药代动力学行为和氢键相互作用。
更新日期:2020-09-30
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