An effective HIV-1 integrase inhibitor screening platform: Rationality validation of drug screening, conformational mobility and molecular recognition analysis for PFV integrase complex with viral DNA
Journal of Molecular Graphics and Modelling（2017）
Abstract
•An effective HIV-1 IN inhibitor screening platform was obtained using virtual screening.•Molecular recognition mechanism of PFV IN by its substrate viral DNA and NRDs inhibitors was investigated.•Molecular motion of PFV IN-DNA system was explored using FEL and cluster analyses.
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Key words
HIV-1 integrase,Molecular docking,Molecular dynamics simulation,Binding free energy,Drug design
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