基于不同比对方法的抗结核胸苷单磷酸激酶抑制剂的3D-QSAR研究
3D-QSAR studies on antitubercular thymidine monophosphate kinase inhibitors based on different alignment methods.
作者信息
Aparna V, Jeevan J, Ravi M, Desiraju G R, Gopalakrishnan B
机构信息
School of Chemistry, University of Hyderabad, Hyderabad 500 046, India.
出版信息
Bioorg Med Chem Lett. 2006 Feb 15;16(4):1014-20. doi: 10.1016/j.bmcl.2005.10.086. Epub 2005 Nov 15.
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.
对结核分枝杆菌中抑制胸苷一磷酸激酶（TMPK）的脱氧胸苷一磷酸（dTMP）衍生物进行了三维定量构效关系（3D-QSAR）研究。开发了具有三种不同比对技术的分子场分析（MFA）模型，即最小二乘法、基于药效团的方法和基于受体的方法。与最小二乘法和基于药效团的模型相比，基于受体的MFA模型显示出更好的结果。这些结果有助于我们了解活性所需取代基的性质，从而为设计新型高效的抗结核药物抑制剂提供指导。
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