Department of Applied Physics, Sri Venkateswara College of Engineering, Sriperumbudur, 602 117, Tamil Nadu, India.
Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604 407, Tamil Nadu, India.
Comput Biol Chem. 2019 Oct;82:44-56. doi: 10.1016/j.compbiolchem.2019.05.011. Epub 2019 May 28.
The vibrational wavenumbers of optimized molecular structure of 1-phenylcyclopentane carboxylic acid (1PCPCA) molecule have been calculated by quantum chemical theory and compared with experimental results. The density functional theory (DFT) approach is followed using the method B3LYP and 6-311++G(d,p) basis set. Using potential energy distribution, all the assignments of the basic vibrational modes were calculated. Natural bond orbital (NBO) and atoms in molecules (AIM) topological studies applied to get the intermolecular interactions of the compound. H and C chemical shift of NMR was estimated on the molecule and also compared with the experimental spectra. In order to find the band gap, the time-dependent (TD-DFT) method is used to get the higher order energy levels properties and also compared with experimental data of UV-vis spectrum. From the analysis of various spectroscopic studies, there is a good relationship between the experimental and theoretical values obtained. Quantum characters, bio-active nature and reactive areas of the molecule are revealed by Fukui function, molecular electrostatic potential (MEP) and Hirshfeld surface studies. The human enzyme steroidogenic types and their protein targets were tested with this molecule by molecular docking.
优化后的 1-苯基环戊烷羧酸（1PCPCA）分子的振动波数通过量子化学理论计算，并与实验结果进行了比较。采用密度泛函理论（DFT）方法，使用 B3LYP 方法和 6-311++G（d，p）基组。利用势能分布，计算了所有基本振动模式的分配。自然键轨道（NBO）和分子中的原子（AIM）拓扑研究用于获得化合物的分子间相互作用。对 NMR 的 H 和 C 化学位移进行了估算，并与实验谱进行了比较。为了找到带隙，使用时间相关（TD-DFT）方法来获得更高阶能级的性质，并与紫外可见光谱的实验数据进行比较。通过各种光谱研究的分析，实验值与理论值之间存在良好的关系。通过福井函数、分子静电势（MEP）和希夫表面研究揭示了分子的量子特性、生物活性性质和反应区域。通过分子对接测试了这种分子对人类酶甾体型及其蛋白靶标的作用。
