کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1375912 981947 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Calculation of binding free energies for non-zinc chelating pyrimidine dicarboxamide inhibitors with MMP-13
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Calculation of binding free energies for non-zinc chelating pyrimidine dicarboxamide inhibitors with MMP-13
چکیده انگلیسی

All-atom molecular dynamics (MD) simulations in both explicit and implicit solvent, followed by MM-GBSA energy analysis, have been used to estimate binding free energies of four pyrimidine dicarboxamide inhibitors with human collagenase-3 (MMP-13) for comparison with experimental activities. Energetic analysis reveals that affinity is driven primarily by favorable van der Waals interactions and burial of total surface area. The computed effects of desolvation, as a function of ligand structure, quantitatively show that hydrophilic derivatives pay greater penalties upon binding than their related more hydrophobic analogs.

Characterization of binding for pyrimidine dicarboxamide inhibitors with MMP-13 using all-atom molecular dynamics simulations.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 19, Issue 1, 1 January 2009, Pages 47–50
نویسندگان
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