Use of LIE in Predicting the Binding Free Energies to HIV-1 Integrase of Dicaffeoyl- or Digalloyl Pyrroliding and Furan Derivatives

摘要

Binding free energy of a series of dicaffeoyl- or digalloyl pyrroliding and furan derivatives inhibitors forHIV-1 integrase was calculated by molecular dynamics simulation using LIE method. The binding modes derived from thesimulations can provide us with some important information for Structure-based Drug Design of HIV-1 integrase.