3D-QSAR studies on antitubercular thymidine monophosphate kinase inhibitors based on different alignment methods

被引：27

作者：

Aparna, V

Jeevan, J

Ravi, M

Desiraju, GR ^{[1
]}

Gopalakrishnan, B

机构：

[1] Univ Hyderabad, Sch Chem, Hyderabad 500046, Andhra Pradesh, India

[2] TATA Consultancy Serv Ltd, Life Sci R&D Div, Ctr Adv Technol, Hyderabad 500081, Andhra Pradesh, India

来源：

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2006年 / 16卷 / 04期

关键词：

thymidine monophosphate kinase; 3D-QSAR; alignment; antitubercular agents;

D O I：

10.1016/j.bmcl.2005.10.086

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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.

引用

页码：1014 / 1020

页数：7

共 16 条

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