Pharmacophore modeling and conformational analysis in the gas phase and in aqueous solution of regioisomeric melatonin analogs. A theoretical and experimental study

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• 作者：Humberto Mendoza-Figueroa^a ; ^b ; Gelacio Martí ; nez-Gudiñ ; o^a ; ^b ; Jorge E. Villanueva-Luna^a ; ^b ; Joel J. Trujillo-Serrato^a ; Martha S. Morales-Rí ; os^a ; ^b ; ^{smorales@cinvestav.mx}
• 关键词：2-(N-acylaminoalkyl)indoles ; Synthesis ; Virtual screening ; Pharmacophore modeling ; Gas-phase ; Continuum solvent
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：534-545
• 全文大小：1559 K
• 卷排序：1133

文摘

New 2-(N-acylaminoalkyl)indoles have been synthesized and characterized. Optimized geometry and theoretical calculations have been computed using DFT methods. Conformational dependence in the gas phase and in aqueous solution has been investigated. Pharmacophoric properties indicate their ability as antagonist melatoninergic ligands.