molecular modeling studies on 11h-dibenz[b,e]azepine and dibenz[b,f][1,4]oxazepine derivatives as potent agonists of the human trpa1 receptor分子建模研究11 h-dibenz[b,e]azepine和dibenz[b,f][1,4]oxazepine衍生品作为人类trpa1受体的强有力的竞争者.pdfVIP

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molecular modeling studies on 11h-dibenz[b,e]azepine and dibenz[b,f][1,4]oxazepine derivatives as potent agonists of the human trpa1 receptor分子建模研究11 h-dibenz[b,e]azepine和dibenz[b,f][1,4]oxazepine衍生品作为人类trpa1受体的强有力的竞争者.pdf

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Molecules 2010, 15, 9364-9379; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f ][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor Yong Ai 1,†, Fa-Jun Song 2,†,*, Shao-Teng Wang 1, Qiang Sun 1 and Ping-Hua Sun 3 1 College of Pharmacy, South Central University for Nationalities, 708 Minyuan Road, Wuhan 430074, China; E-Mails: aiyong0508@126.com (Y.A.); wst418638862@ (S.-T.W.); sqiang6196@126.com (Q.S.) 2 College of Life Sciences, South Central University for Nationalities, 708 Minyuan Road, Wuhan 430074, China 3 Guangdong Province Key Laboratory of Pharmacodynamic Constituents of TCM and New Drugs Research, College of Pharmacy, Jinan University, Guangzhou 510632, China; E-Mail: Pinghuasunny@163.com (P-H.S.) † These authors contributed equally to this work. * Author to whom correspondence should be addressed; E-Mail: songfajun@. Received: 22 November 2010; in revised form: 8 December 2010 / Accepted: 15 December 2010 / Published: 17 December 2010 Abstract: A computational strategy based on comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) was performed on a series of the 11H-dibenz[b,e]azepine and dibenz[b,f ][1,4]oxazepine derivatives as potent agonists of the human TRPA1 receptor. The CoMFA and CoMSIA models resulting from a 21 molecule training set gave r2 2