QSAR Study of Cyclic Urea Type HIV‐1 PR Inhibitors Using Ab Initio MO Calculation of Their Complex Structures with HIV‐1 PR

摘要: A quantitative structure-activity relationship study was carried out on a series of cyclic urea type HIV-1 protease inhibitors. In order to determine the atomic and electronic mechanisms in detail, three-dimensional descriptors were calculated with molecular dynamics ab initio fragment orbital calculation whole complex structure each inhibitor. Two showing correlation inhibitory potency total interaction energy change accessible surface area formation protease. The major contributions found be from Asp25/25′, Asp30/30′ Ile50/50′. Asp30/30' nicely correlated also charge transfer Asp30/30′, which is close contact substituted moiety As well as hydrophobic interaction, redistribution among inhibitor surrounding residues suggested govern variation potency. results obtained this work can help us reinterpret classical QSAR proposed by Garg et al.