کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1379272 | 982022 | 2006 | 7 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: 3D-QSAR studies on antitubercular thymidine monophosphate kinase inhibitors based on different alignment methods 3D-QSAR studies on antitubercular thymidine monophosphate kinase inhibitors based on different alignment methods](/preview/png/1379272.png)
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.
Robust and predictive 3D-QSAR models were developed for dTMP derivatives inhibiting TMP kinase. Three different alignment methods were used and compared with active site residues to explore the nature of substituent.Figure optionsDownload as PowerPoint slide
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 16, Issue 4, 15 February 2006, Pages 1014–1020