Pandimeena G, Mathavan T, James Jebaseelan Samuel E, Milton Franklin Benial A
P.G., Research Department of Physics, N.M.S.S.V.N. College, Madurai 625019, Tamil Nadu, India.
Department of Physics, School of Advanced Sciences, Vellore Institute of Technology (VIT) university, Vellore, Tamilnadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2023 Jun 5;294:122544. doi: 10.1016/j.saa.2023.122544. Epub 2023 Feb 25.
The methyl 2-chloro-6-methyl pyridine-4-carboxylate (MCMP) was studied using quantum chemical density functional theory (DFT) approach. The DFT/B3LYP method with cc-pVTZ basis set was employed to obtain the optimized stable structure and vibrational frequencies. The potential energy distribution (PED) calculations were used to assign the vibrational bands. The C NMR spectrum of MCMP molecule was simulated by the Gauge-Invariant-atomic orbital (GIAO) method using DMSO solution and the corresponding chemical shift values were calculated and observed. The maximum absorption wavelength was obtained using TD-DFT method and were compared with the experimental values. The bioactive nature of the MCMP compound was identified using the FMO analysis. The possible sites of electrophilic and nucleophilic attack were predicted using the MEP analysis and local descriptor analysis. The pharmaceutical activity of the MCMP molecule is validated through the NBO analysis. The molecular docking analysis confirms that the MCMP molecule can be used in the drug designing for the treatment of irritable bowel syndrome (IBS).
采用量子化学密度泛函理论（DFT）方法对2-氯-6-甲基吡啶-4-羧酸甲酯（MCMP）进行了研究。采用带有cc-pVTZ基组的DFT/B3LYP方法来获得优化后的稳定结构和振动频率。利用势能分布（PED）计算对振动谱带进行归属。使用DMSO溶液通过规范不变原子轨道（GIAO）方法模拟了MCMP分子的¹³C NMR谱，并计算和观测了相应的化学位移值。使用TD-DFT方法获得最大吸收波长，并与实验值进行比较。通过前线分子轨道（FMO）分析确定了MCMP化合物的生物活性性质。使用分子静电势（MEP）分析和局部描述符分析预测了亲电和亲核攻击的可能位点。通过自然键轨道（NBO）分析验证了MCMP分子的药物活性。分子对接分析证实，MCMP分子可用于治疗肠易激综合征（IBS）的药物设计。
