Ligand-protein docking studies of potential HIV-1 drug compounds using the algorithm FlexX

Patargias, George; Ewart, Gary; Luscombe, Carolyn; Fischer, Wolfgang B.
April 2010
Analytical & Bioanalytical Chemistry;Apr2010, Vol. 396 Issue 7, p2559
Academic Journal
Four compounds are docked to a pentameric bundle representing the transmembrane part of the Vpu protein from HIV-1. Employing the docking algorithm FlexX, their free energy of binding is estimated leading to the conclusion that potential drug candidates need to form H-bonds either with neighbouring or with n + 2 helices at the site of the serines within the bundle.


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