pharmacophore and molecular docking guided 3d-qsar study of bacterial enoyl-acp reductase (fabi) inhibitors药效基因和分子对接指导3 d-qsar研究细菌enoyl-acp还原酶(fabi)抑制剂.pdfVIP

Int. J. Mol. Sci. 2012, 13, 6620-6638; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Pharmacophore and Molecular Docking Guided 3D-QSAR Study of Bacterial Enoyl-ACP Reductase (FabI) Inhibitors Xiaoyun Lu 1,2,*, Man Lv 1, Kun Huang 2, Ke Ding 1 and Qidong You 2 1 Key Laboratory of Regenerative Biology and Institute of Chemical Biology, Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences, No. 190, Kaiyuan Avenue, Science Park, Guangzhou 510530, China; E-Mails: lv_man@ (M.L.); ding_ke@ (K.D.) 2 Department of Medicinal Chemistry, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, China; E-Mails: huangkun0214888@ (K.H.); youqidong@ (Q.Y.) * Author to whom correspondence should be addressed; E-Mail: lu_xiaoyun@; Tel.: +86-020 Fax: +86-020 Received: 20 March 2012; in revised form: 7 May 2012 / Accepted: 14 May 2012 / Published: 30 May 2012 Abstract: Enoyl acyl carrier protein (ACP) reductase (FabI) is a potential target for the development of antibacterial agents. Three-dimensional quantitative structure-activity relationships (3D-QSAR) for substituted formamides series of FabI inhibitors were investigated using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) techniques. Pharmacophore and molecular docking methods were used for construc