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
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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
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
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