کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417294 | 1506910 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular insight into the interaction mechanisms of inhibitors BEC and BEG with HIV-1 protease by using MM-PBSA method and molecular dynamics simulation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Molecular insight into the interaction mechanisms of inhibitors BEC and BEG with HIV-1 protease by using MM-PBSA method and molecular dynamics simulation Molecular insight into the interaction mechanisms of inhibitors BEC and BEG with HIV-1 protease by using MM-PBSA method and molecular dynamics simulation](/preview/png/5417294.png)
چکیده انگلیسی
HIV-1 protease has been an attractive drug target for the antiretroviral treatment of HIV infection over the years. Molecular dynamics (MD) simulations coupled with Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PB/SA) method have been carried out to investigate the bindings of inhibitors BEC and BEG to HIV-1 protease. The results suggest that van der Waals energies mostly drive the binding of this class of inhibitors to HIV-1 protease. The analyses of structure-affinity relationship by using the free energy decomposition provide a more-detailed insight into the mechanisms driving the bindings of BEC and BEG to HIV-1 protease. It is found that a number of C-Hâ¦Ï and C-Hâ¦H-C interactions exist between the hydrophobic groups of BEC and BEG and the hydrophobic residues of the binding pocket in HIV-1 protease, and these interactions and the hydrogen bond interactions of BEC and BEG with HIV-1 protease play important roles in the bindings of BEC and BEG to HIV-1 protease. The improvement and optimization of these interactions are helpful to the rational design of potent inhibitors combating AIDS.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 22-27
Journal: Journal of Molecular Structure: THEOCHEM - Volume 913, Issues 1â3, 15 November 2009, Pages 22-27
نویسندگان
Shu-Hua Shi, Jian-Zhong Chen, Guo-Dong Hu, Chang-Hong Yi, Shao-Long Zhang, Qing-Gang Zhang,