Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

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• 作者：Vidya V. Menon^a ; ^b ; Egemen Foto^c ; Y. Sheena Mary^d ; ^{sypanicker@rediffmail.com} ; Esin Karatas^e ; C. Yohannan Panicker^d ; Gö ; zde Yalcin^f ; Stevan Armaković^g ; Sanja J. Armaković^h ; C. Van Alsenoyⁱ ; Ilkay Yildiz^e
• 关键词：DFT ; Benzimidazole ; ALIE ; RDF ; BDE ; Docking
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 February 2017
• 年：2017
• 卷：1129
• 期：Complete
• 页码：86-97
• 全文大小：1136 K
• 卷排序：1129

文摘

Title compound has been characterized by IR, Raman and NMR spectroscopy. NLO parameters are calculated and the computed hyperpolarizability is very large. NBO analysis is carried out to study hyper conjugative interactions. HOMO and LUMO study is used to determine the charge transfer within the molecule. The substrate binding site interactions with Topo II enzyme is identified.