Ligand-protein docking studies of potential HIV-1 drug compounds using the algorithm FlexX.
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.
Patargias
George
G
Biomembrane Structure Unit, Department of Biochemistry, Oxford University, South Parks Road, Oxford OX1 3QU, UK.
Ewart
Gary
G
Luscombe
Carolyn
C
Fischer
Wolfgang B
WB
D000465:Algorithms; D001665:Binding Sites; D003198:Computer Simulation; D015195:Drug Design; D015497:HIV-1 / Q000737:chemistry*; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D011485:Protein Binding; D025941:Protein Interaction Mapping / Q000379:methods*; D012984:Software; D014764:Viral Proteins / Q000737:chemistry*
D008024:Ligands; D014764:Viral Proteins