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Shaimaa M. Ahmed, Hendrik G. Kruger, Thirumala Govender, Glenn E. M. Maguire, Yasien Sayed, Mahmoud A. A. Ibrahim, Previn Naicker and Mahmoud E. S. Soliman Comparison of the Molecular Dynamics and Calculated Binding Free Energies for Nine FDA-Approved HIV-1 PR Drugs Against Subtype B and C-SA HIV PR Chemical Biology & Drug Design 81

Version of Record online: 19 NOV 2012 | DOI: 10.1111/cbdd.12063

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The first account of a comparative analysis of the binding affinities of nine FDA approved drugs against South African subtype C HIV PR as well as subtype B is presented. MD and binding free energy calculations provided more insight on the relative binding themes of the nine FDA inhibitors against both subtype B and subtype C. Difference of flap flexibility between the HIV PR subtype B and subtype C contributed most to the variation of binding affinities of the inhibitors.

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