کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1232464 968792 2015 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The QSAR and docking calculations of fullerene derivatives as HIV-1 protease inhibitors
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
The QSAR and docking calculations of fullerene derivatives as HIV-1 protease inhibitors
چکیده انگلیسی


• Fullerene derivatives as HIV-1 protease inhibitors.
• Quantitative Structure Activity Relationship (QSAR).
• Docking calculations.

The inhibition of HIV-1 protease is considered as one of the most important targets for drug design and the deactivation of HIV-1. In the present work, the fullerene surface (C60) is modified by adding oxygen atoms as well as hydroxymethylcarbonyl (HMC) groups to form 6 investigated fullerene derivative compounds. These compounds have one, two, three, four or five O atoms + HMC groups at different positions on phenyl ring. The effect of the repeating of these groups on the ability of suggested compounds to inhibit the HIV protease is studied by calculating both Quantitative Structure Activity Relationship (QSAR) properties and docking simulation. Based on the QSAR descriptors, the solubility and the hydrophilicity of studied fullerene derivatives increased with increasing the number of oxygen atoms + HMC groups in the compound. While docking calculations indicate that, the compound with two oxygen atoms + HMC groups could interact and binds with HIV-1 protease active site. This is could be attributed to the active site residues of HIV-1 protease are hydrophobic except the two aspartic acids. So that, the increase in the hydrophilicity and polarity of the compound is preventing and/or decreasing the hydrophobic interaction between the compound and HIV-1 protease active site.

The fullerene diameter is similar to the diameter of HIV-1 protease and form good hydrophobic interaction with the hydrophobic residues in HIV-1 protease. Unfortunately, the fullerene is insoluble in biological system. In this study some fullerene derivatives are modified to increase the solubility and inhibitory properties. These properties studied through QSAR and docking calculations. According to this study the fullerene derivative with two O atoms + HMC groups has good HIV-1 protease inhibitory properties. This result is benefit to improve the treatment of AIDS.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 136, Part C, 5 February 2015, Pages 1523–1529
نویسندگان
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