combined structure-based pharmacophore and 3d-qsar studies on phenylalanine series compounds as tph1 inhibitors结合基于结构的药效团和3 d-qsar研究苯丙氨酸系列化合物tph1抑制剂.pdfVIP

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combined structure-based pharmacophore and 3d-qsar studies on phenylalanine series compounds as tph1 inhibitors结合基于结构的药效团和3 d-qsar研究苯丙氨酸系列化合物tph1抑制剂.pdf

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combined structure-based pharmacophore and 3d-qsar studies on phenylalanine series compounds as tph1 inhibitors结合基于结构的药效团和3 d-qsar研究苯丙氨酸系列化合物tph1抑制剂

Int. J. Mol. Sci. 2012, 13, 5348-5363; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Combined Structure-Based Pharmacophore and 3D-QSAR Studies on Phenylalanine Series Compounds as TPH1 Inhibitors Liang Ouyang 1, Gu He 1,*, Wei Huang 2,*, Xiangrong Song 1, Fengbo Wu 1 and Mingli Xiang 1 1 State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, Chengdu 610041, China; E-Mails: ouyangliang@ (L.O.); xiangrong_11@126.com (X.S.); (F.W.); tmkxiang@ (M.X.) 2 State Key Laboratory Breeding Base of Systematic research, Development and Utilization of Chinese Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu 610041, China * Authors to whom correspondence should be addressed; E-Mails: hegu@ (G.H.); hbbhww@ (W.H.); Tel./Fax: +86-28(G.H.); Tel./Fax: +86-28(W.H.). Received: 2 February 2012; in revised form: 13 April 2012 / Accepted: 25 April 2012 / Published: 2 May 2012 Abstract: Tryptophan hydroxylase-1 (TPH1) is a key enzyme in the synthesis of serotonin. As a neurotransmitter, serotonin plays important physiological roles both peripherally and centrally. In this study, a combination of ligand-based and structure-based methods is used to clarify the essential quantitative structure-activity relationship (QSAR) of known TPH1 inhibitors. A multicomplex-based pharmacophore (MCBP) guided method has been s