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

George Patargias; Gary Ewart; Carolyn Luscombe; Wolfgang B. Fischer

doi:10.1007/s00216-010-3498-x

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

George Patargias, Gary Ewart, Carolyn Luscombe, Wolfgang B. Fischer

生醫光電研究所

研究成果: Article › 同行評審

7 引文斯高帕斯（Scopus）

摘要

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.

原文	English
頁（從 - 到）	2559-2563
頁數	5
期刊	Analytical and Bioanalytical Chemistry
卷	396
發行號	7
DOIs	https://doi.org/10.1007/s00216-010-3498-x
出版狀態	Published - 4月 2010

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

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