文献类型：期刊文献

英文题名：3D-QSAR Studies of HDAC6 Inhibitors Using Docking-Based Alignment

作者：Hu, Chunqi[1];Hong, Liang[4];Li, Jun[2];Du, Wenting[2,3]

机构：[1]Shaoxing Univ, Chem & Chem Engn Inst, Dept Pharmary, Shaoxing 312000, Peoples R China;[2]Hangzhou Med Coll, Dept Pharm, 481 Binwen Rd, Hangzhou 310053, Zhejiang, Peoples R China;[3]Wenzhou Med Univ, Wenzhou 325035, Peoples R China;[4]Yongning Pharma, 4 Meihuajing Rd, Taizhou 318020, Zhejiang, Peoples R China

年份：2017

卷号：14

期号：7

起止页码：798

外文期刊名：LETTERS IN DRUG DESIGN & DISCOVERY

收录：SCI-EXPANDED(收录号：WOS:000404985900006)、、Scopus(收录号：2-s2.0-85026643539)、WOS

基金：This study was financially supported by the Zhejiang Provincial Natural Science Foundation (No. LY16H300004 and LQ13H300001) and Natural Science Foundation of China (No. 81502926 and 21002026). We are also grateful to the support provided by Zhejiang Provincial Program for the Cultivation of High-level Innovative Health Talents (2014) and The 151 Talents Project in new century in Zhejiang Province (the third level, 2011). The authors would also like to thank Prof. Yongzhou Hu Zhejiang University for help throughout this study.

语种：英文

外文关键词：HDAC6 inhibitors; 3D-QSAR; docking-based alignment; CoMFA; CoMSIA; compounds

外文摘要：Background: A 3D-QSAR study of histone deacetylase 6 (HDAC6) inhibitors including comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) was carried out. Method: Sixty-six compounds with their in vitro inhibitory activities (IC50 values) were first docked into a homology model of HDAC6 using the LibDock program and then used to generate the training and testing sets of compounds for both the CoMFA and CoMSIA studies. Results and Conclusion: The best CoMFA model produced a q(2) of 0.637 and an r(2) of 0.987, and the best CoMSIA model produced a q2 of 0.767 and an r2 of 0.987, indicating a high statistical significance as a predictive model. The models and related information may provide important insight into inhibitor-HDAC6 interactions and help in the design of novel potent HDAC inhibitors.