Research Scholar, Register No: 19213082132003, Department of Physics and Research Centre, Malankara Catholic College, Mariagiri 629153, Tamilnadu, India; Affiliated to Manonmaniam Sundaranar University, Abishekapatti-627012, Tirunelveli, Tamilnadu, India.
Research Scholar, Register No: 19213082132004, Department of Physics and Research Centre, Malankara Catholic College, Mariagiri 629153,Tamilnadu, India; Affiliated to Manonmaniam Sundaranar University, Abishekapatti-627012, Tirunelveli, Tamilnadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 Oct 5;259:119907. doi: 10.1016/j.saa.2021.119907. Epub 2021 May 5.
In this work novel antiviral compound 4-(Dimethylamino) Pyridinium 3, 5-dichlorosalicylate was synthesized and characterized by UV-vis, FT-IR, FT-Raman, H NMR and C NMR spectra. Quantum chemical computations were carried out by Density functional theory methods at B3LYP level. Electronic stability of the compound arising from hyper conjugative interactions and charge delocalization is investigated using natural bond orbital analysis. Assignments of vibrational spectra have been carried out with the aid of Normal coordinate analysis following the SQMFF methodology. TD-DFT approach was applied to assign the electronic transition observed in UV visible spectrum measured experimentally. Frontier molecular orbital energy gap affirms the bioactivity of the molecule and NCI analysis gives information about inter and intra non covalent interactions. ESP recognises the nucleophilic and electrophilic regions of molecule and the chemical implication of molecule was explained using ELF, LOL. The reactive sites of the compound were studied from the Fukui function calculations and chemical descriptors define the reactivity of the molecule. Molecular docking done with SARS and MERS proteins endorses the bioactivity of molecule and drug likeness factors were calculated to comprehend the biological assets of DADS.
在这项工作中，合成了一种新型抗病毒化合物 4-（二甲氨基）吡啶 3,5-二氯水杨酸盐，并通过紫外可见光谱、傅里叶变换红外光谱、傅里叶变换拉曼光谱、氢核磁共振和碳核磁共振光谱对其进行了表征。采用密度泛函理论方法在 B3LYP 水平上进行了量子化学计算。通过自然键轨道分析研究了化合物由于超共轭相互作用和电荷离域引起的电子稳定性。利用 SQMFF 方法，通过正则坐标分析对振动光谱进行了分配。TD-DFT 方法被应用于分配实验测量的紫外可见光谱中观察到的电子跃迁。前沿分子轨道能隙证实了分子的生物活性，NCI 分析提供了分子内和分子间非共价相互作用的信息。ESP 识别分子的亲核和亲电区域，使用 ELF、LOL 解释分子的化学含义。通过福井函数计算研究了化合物的反应活性位点，并通过化学描述符定义了分子的反应活性。与 SARS 和 MERS 蛋白的分子对接证实了该分子的生物活性，并计算了药物相似性因子以理解 DADS 的生物学特性。
