Spectroscopic investigation, vibrational assignments, HOMO-LUMO, NBO, MEP analysis and molecular docking studies of oxoaporphine alkaloid liriodenine

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• 作者：Renyer A. Costa^a ; ^{renyer.costa@gmail.com} ; Priscilla Olliveira Pitt^a ; Maria Lucia B. Pinheiro^a ; Kelson M.T. Oliveira^a ; ^{kelsonmota@ufam.edu.br} ; Kahlil Schwanka Salomé ; ^b ; Andersson Barison^b ; Emmanoel Vilaç ; a Costa^a
• 关键词：Aporphine alkaloid ; DFT ; Molecular docking ; FT-IR ; UV-VIS ; Hyperpolarizabily
• 刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：174
• 期：Complete
• 页码：94-104
• 全文大小：992 K
• 卷排序：174

文摘

The comparison between theoretical and experimental IR spectra showed the formation of dimers. Molecular electrostatic potential surface has been calculated. The calculated energy gap reveals the molecular activity of the title compound. Molecular docking reveals good affinity between liriodenine and the target macromolecules.