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3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors.

Durdagi, S and Mavromoustakos, T and Papadopoulos, MG (2008) 3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors. Bioorganic & medicinal chemistry letters . ISSN 1464-3405

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Abstract

For the first time, a set of experimentally reported [60] fullerene derivatives were subjected to the 3D-QSAR/CoMFA and CoMSIA studies. The aim of this study is to propose a series of novel [60] fullerene-based inhibitors with optimal binding affinity for the HIV-1 PR enzyme. The position of the template molecule at the cavity of HIV-1 PR was optimized and 3D QSAR models were developed. Relative contributions of steric/electrostatic fields of the 3D-QSAR/CoMFA and CoMSIA models have shown that steric effects govern the bioactivity of the compounds, but electrostatic interactions play also an important role.The de novo drug design Leapfrog simulations provided a series of novel compounds with predicted improved inhibition effect.

Item Type:Article
Uncontrolled Keywords:Fullerene; 3D QSAR; CoMFA; CoMSIA; Molecular docking; Molecular dynamics; HIV-1 PR
Subjects:Biomedical Science > Nanobiotechnology
Biomedical Science > Nanomedicine
ID Code:44
Deposited By:Lesley Tobin
Deposited On:18 Dec 2008 16:53
Last Modified:18 Dec 2008 16:53

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