Combined structure-based pharmacophore and 3D-QSAR studies on phenylalanine series compounds as TPH1 inhibitors.
Combined structure-based pharmacophore and 3D-QSAR studies on phenylalanine series compounds as TPH1 inhibitors.
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苯丙氨酸系列化合物作为 TPH1 抑制剂的基于结构的药效团和 3D-QSAR 联合研究
DOI：
10.3390/ijms13055348
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发表时间：
2012
影响因子：
5.6
通讯作者：
Xiang M
中科院分区：
文献类型：
--
作者：
Ouyang L;He G;Huang W;Song X;Wu F;Xiang M
色氨酸羟化酶-1(TPH1)是合成5-羟色胺的关键酶。作为一种神经递质，5-羟色胺在外周和中枢都发挥着重要的生理作用。在这项研究中，基于配体和基于结构的方法相结合来阐明已知的TPH1抑制剂的基本定量构效关系(QSAR)。提出了一种基于多络合物的药效团(MCBP)引导的方法，基于TPH1-抑制剂复合体的三种晶体结构来生成TPH1激酶的综合药效团。该模型已成功地用于鉴定生物活性构象和对32个结构不同的取代苯丙氨酸衍生物进行比对。基于MCBP指导的比对，对这些TPH1抑制剂进行了定量构效关系分析。这些结果可能为进一步设计和虚拟筛选新型TPH1抑制剂提供重要信息。
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 suggested to generate a comprehensive pharmacophore of TPH1 kinase based on three crystal structures of TPH1-inhibitor complex. This model has been successfully used to identify the bioactive conformation and align 32 structurally diverse substituted phenylalanine derivatives. The QSAR analyses have been performed on these TPH1 inhibitors based on the MCBP guided alignment. These results may provide important information for further design and virtual screening of novel TPH1 inhibitors.
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影响因子：
64.5
作者：
Yadav VK;Oury F;Suda N;Liu ZW;Gao XB;Confavreux C;Klemenhagen KC;Tanaka KF;Gingrich JA;Guo XE;Tecott LH;Mann JJ;Hen R;Horvath TL;Karsenty G
通讯作者：
Karsenty G
影响因子：
7.3
作者：
Shi, Zhi-Cai;Devasagayaraj, Arokiasamy;Liu, Qingyun
通讯作者：
Liu, Qingyun
影响因子：
5.6
作者：
Wolber, G;Langer, T
通讯作者：
Langer, T
基于分子对接的康布他汀A-4类似物的3D-QSAR研究
DOI：
10.3390/molecules16086684
发表时间：
2011-08-08
期刊：
Molecules (Basel, Switzerland)
影响因子：
--
作者：
Jin Y;Qi P;Wang Z;Shen Q;Wang J;Zhang W;Song H
通讯作者：
Song H
影响因子：
2.4
作者：
STAHLE L;WOLD S
通讯作者：
WOLD S