2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)甲氧基]-3-羟基丙基(2S)-2-氨基的振动光谱、反应位点分析和分子对接研究-3-丁酸甲酯,Journal of Molecular Structure

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2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)甲氧基]-3-羟基丙基(2S)-2-氨基的振动光谱、反应位点分析和分子对接研究-3-丁酸甲酯
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2020-02-01 , DOI: 10.1016/j.molstruc.2019.127274
B. Fathima Rizwana , Johanan Christian Prasana , S. Muthu , Christina Susan Abraham

摘要 2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate 的完整振动分析是使用 Gaussian03W 软件包进行了实验和理论研究。以B3LYP/6-311++G(d,p)为基组，理论上得到了优化后的分子结构、振动频率。从实验记录的紫外-可见光谱分析化合物的电子性质，并使用两种不同的溶剂方法评估理论结果，例如水相中的 PCM（点连续模型）和 SMD（溶剂模型密度）。从 HOMO-LUMO 间隙计算的带隙能量为 4.585 eV，与生物活性分子的带隙能量相当。对于所有三个激发态，都观察到由于激发引起的分子内电荷转移，并且等值面是从 multiwfn 软件中获得的。静电势（ESP）图、电子定位函数（ELF）图和定域轨道定位器（LOL）图由 multiwfn 软件获得。使用 VMD 生成的 ESP 地图指出了表面极值，其中氧原子处的全局表面最小值为 -60.3528，氢原子附近的全局表面最大值为 71.3131。已进行自然键轨道分析以解释由于分子间和分子内相互作用引起的电荷转移（或）电荷离域。分析了分子中原子对核磁共振谱的化学屏蔽效应。

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VIBRATIONAL SPECTROSCOPY, REACTIVE SITE ANALYSIS AND MOLECULAR DOCKING STUDIES ON 2-[(2-AMINO-6-OXO-6,9-DIHYDRO-3H-PURIN-9-YL)METHOXY]-3-HYDROXYPROPYL (2S)-2-AMINO-3-METHYLBUTANOATE

Abstract A complete vibrational analysis on 2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]-3-hydroxypropyl (2S)-2-amino-3-methylbutanoate is carried out experimentally and theoretically using Gaussian03W software package. The optimized molecular structure, the vibrational frequencies were obtained theoretically by using B3LYP/6-311++G(d,p) as the basis set. The electronic properties of the compound was analysed from the UV–Vis spectrum recorded experimentally and theoretical results evaluated using two different solvent methods such as, PCM (Point continuum model) and SMD (Solvent model density) in aqueous phase. Band gap energy calculated from the HOMO-LUMO gap was 4.585 eV which was comparable to that of bioactive molecules. The charge transfer within the molecule due to excitation was observed for all three excited states and the isosurfaces were obtained from multiwfn software. Electrostatic potential (ESP) map, Electron localization function (ELF) map and Localized orbital locator (LOL) map were obtained from multiwfn software. The ESP map generated using VMD, points out the surface extremas where the global surface minimum is seen at the oxygen atom with the value −60.3528 and global surface maximum near the hydrogen atom with the value 71.3131. Natural Bond Orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intermolecular and intramolecular interactions. Chemical shielding effect of the atoms in the molecule from NMR spectrum was analysed. Drug likeness parameters were calculated and the anti-viral activity of the title compound against various viral proteins was revealed from molecular docking studies.

更新日期：2020-02-01

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