Structural, spectroscopic and molecular docking studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A potential bioactive agent

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• 作者：R. Mohamed Asath ; R. Premkumar ; T. Mathavan ; A. Milton Franklin Benial ; ^{miltonfranklin@yahoo.com}
• 关键词：Vibrational spectroscopy ; Ultraviolet-visible ; Density functional theory ; Bio-activity ; Molecular docking ; Anti-tumor activity ; Natural bond orbital
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：15 March 2017
• 年：2017
• 卷：175
• 期：Complete
• 页码：51-60
• 全文大小：1168 K
• 卷排序：175

文摘

The observed vibrational frequencies were assigned and compared with the calculated values. UV-Vis spectra were simulated and compared with the experimentally observed spectrum. The NBO and FMOs analysis were carried out using the DFT calculations. Molecular docking analysis was performed and identified as a good inhibitor.