μ型阿片受体拮抗剂化学反应性指数的量子化学计算μ型阿片受体拮抗剂化学反应性指数的量子化学计算.pdf

Journal of Organic Chemistry Research 有机化学研究, 2015, 3, 32-43 Published Online March 2015 in Hans. /journal/jocr /10.12677/jocr.2015.31005 Quantum Chemical Calculations on Chemical Reactivity Index of μ-Opioid Receptor Antagonist 1,2 3 1 1,2* Qiao Wang , Jinsheng Guo , Kaiyuan Shao , Wenxiang Hu 1 Beijing Excalibur Space Military Academy of Medical Sciences, Beijing 2 School of Chemical Engineering Pharmacy, Wuhan Institute of Technology, Wuhan Hubei 3 Langfang Normal College, Langfang Hebei * Email: huwx66@163.com th th th Received: Jan. 28 , 2015; accepted: Feb. 6 , 2015; published: Feb. 13 , 2015 Copyright © 2015 by authors and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Abstract μ-opioid receptor antagonist is more and more widely used in clinical practice, and quantum che- mistry calculations on compounds design to improve efficiency and reduce synthesis workload also play an important role. This paper designed 12 target compounds based on the structure of antagonist 1-(2-cyclohexylethyl)-4-(N-2-furoyl-N-(5-methylpy-ridin-2-yl) amino) piperidine which has good antagonist activities, and calculated the lowest energy conformations and nucleophilic reactions index (the chemical potential change rate and Fukui function value) by the quantum chemical ab initio method. In this paper, it predicted that when the substituents at the fourth posi- tion are the same, the sequence of compound activity is 1-cyclohexylseries