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Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors
Journal of Cheminformatics volume 6, Article number: P48 (2014)
We present the discovery of innovative low molecular weight inhibitors against human immunodeficiency virus 1 (HIV-1) protease. Structure-based virtual screening focused on potential allosteric surface cavities revealed these compounds . To identify and prioritize such cavities we performed a molecular dynamics simulation were we concentrated on flexible and transient potential binding sites. For several time-points of the simulation we computed receptor-derived pharmacophore models in the so-called hinge region ('Exo site') and screened a large screening compound library . The most potent hit shows inhibition in a non-competitive mode of action.
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Kunze, J., Todoroff, N., Rodrigues, T. et al. Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors. J Cheminform 6, P48 (2014) doi:10.1186/1758-2946-6-S1-P48
- Virtual Screening
- Hinge Region
- Pharmacophore Model
- Surface Cavity
- Compound Library