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Ligand-protein docking studies of potential HIV-1 drug compounds using the algorithm FlexX |
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| Authors: | George Patargias Gary Ewart Carolyn Luscombe Wolfgang B. Fischer |
| Affiliation: | (1) Biomembrane Structure Unit, Department of Biochemistry, Oxford University, South Parks Road, Oxford, OX1 3QU, UK;(2) Biotron Limited, Suite 1.9, 56 Delhi Rd, North Ryde, NSW, 2113, Australia;(3) Bionanotechnology Interdisciplinary Research Collaboration, Clarendon Laboratory, Department of Physics, Oxford University, Parks Road, Oxford, OX1 3PU, UK;(4) Institute of Biophotonics, School of Biomedical Science and Engineering, National Yang-Ming University, 155, Sec. 2, Li-Nong St., Taipei, 112, Taiwan; |
| Abstract: | 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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