Vibrational spectroscopic investigations, molecular dynamic simulations and molecular docking studies of N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide

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• 作者：Renjith Raveendran Pillai<sup>asup> ; Vidya V. Menon<sup>bsup><sup> ; sup><sup>csup> ; Y. Shyma Mary<sup>dsup> ; Stevan Armaković<sup>esup> ; Sanja J. Armaković<sup>fsup> ; C. Yohannan Panicker<sup>asup><sup> ; sup><sup>dsup><sup> ; sup><sup>cyphyp@rediffmail.comsup>
• 关键词：DFT ; Pyrazine ; Molecular dynamics ; FT-IR ; FT-Raman ; Docking
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：208-222
• 全文大小：2258 K
• 卷排序：1130

文摘

An extensive quantum chemical study on N′-diphenylmethylidene-5-methyl-1H-pyrazole-3-carbohydrazide was carried out. Conformational analysis was conducted in order to locate all possible conformations of the title compound. Reactive properties via autoxidation and hydrolysis mechanisms have been assessed through calculations of bond dissociation energies and radial distribution functions. Information on the interaction of investigated molecule with solvent is obtained by Molecular Dynamic simulations. Docking results confirmed that the compound was a potential inhibitor of CDK2s.