کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
444654 693021 2008 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
3D-QSAR and molecular docking studies of 1,3,5-triazene-2,4-diamine derivatives against r-RNA: Novel bacterial translation inhibitors
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
3D-QSAR and molecular docking studies of 1,3,5-triazene-2,4-diamine derivatives against r-RNA: Novel bacterial translation inhibitors
چکیده انگلیسی

Aminoglycoside mimetics inhibit bacterial translation by interfering with the ribosomal decoding site. To elucidate the structural properties of these compounds important for antibacterial activity, comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were applied to a set of 56 aminoglycosides mimetics. The successful CoMFA model yielded the leave-one-out (LOO) cross-validated correlation coefficient (q2) of 0.708 and a non-cross-validated correlation coefficient (r2) of 0.967. CoMSIA model gave q2 = 0.556 and r2 = 0.935. The CoMFA and CoMSIA models were validated with 36 test set compounds and showed a good rpred2 of 0.624 and 0.640, respectively. Contour maps of the two QSAR approaches show that electronic effects dominantly determine the binding affinities. These obtained results were agreed well with the experimental observations and docking studies. The results not only lead to a better understanding of structural requirements of bacterial translation inhibitors but also can help in the design of novel bacterial translation inhibitors.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 26, Issue 8, June 2008, Pages 1338–1352
نویسندگان
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