期刊
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
卷 16, 期 4, 页码 1014-1020出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2005.10.086
关键词
thymidine monophosphate kinase; 3D-QSAR; alignment; antitubercular agents
Three dimensional quantitative structure-activity relationship (3D-QSAR) studies were carried out on deoxythymidine monophosphate (dTMP) derivatives inhibiting thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis. Molecular field analysis (MFA) models with three different alignment techniques, namely, least squares, pharmacophore based and receptor based methods were developed. Receptor based MFA model showed better results when compared with least squares and pharmacophore based models. The results help us to understand the nature of substituents required for activity and thereby provide guidelines to design novel and potent inhibitors as antitubercular agents. (c) 2005 Elsevier Ltd. All rights reserved.
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