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

Institute of Biophotonics

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

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.

Original language	English
Pages (from-to)	2559-2563
Number of pages	5
Journal	Analytical and Bioanalytical Chemistry
Volume	396
Issue number	7
DOIs	https://doi.org/10.1007/s00216-010-3498-x
State	Published - Apr 2010

Keywords

Docking approach
HIV-1
Ligand binding
Viral membrane proteins
Vpu

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1007/s00216-010-3498-x

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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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AU - Patargias, George

AU - Ewart, Gary

AU - Luscombe, Carolyn

AU - Fischer, Wolfgang B.

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AB - 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.

KW - Docking approach

KW - HIV-1

KW - Ligand binding

KW - Viral membrane proteins

KW - Vpu

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ER -

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

Abstract

Keywords

UN SDGs

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