Development of a receptor model for efficient in silico screening of HIV-1 integrase inhibitors
The X-ray structure of the Prototype Foamy Virus integrase is an adequate experimental model for the virtual screening of HIV integrase inhibitors. Modeling of explicit solvent molecules within the binding site cavity enhances screening accuracy. Assessing protein sidechain flexibility further improves the prediction potency of the Prototype Foamy Virus integrase model. Fast and exhaustive rigid docking techniques may provide reliable intermolecular interaction fingerprints for the discovery of potential HIV integrase inhibitors. An exhaustively validated receptor model if HIV integrase is reported, which is useful for the efficient screening of large chemical compounds databases in the search of potent HIV-1 IN inhibitors.
integrase inhibitors anti-hiv agents molecular docking molecular dynamics