Design of new inhibitors of HIV-1 aspartic protease

被引：15

作者：

Miertus, S ^{[1
]}

Furlan, M ^{[1
]}

Tossi, A ^{[1
]}

Romeo, D ^{[1
]}

机构：

[1] UNIV TRIESTE,DEPT BIOCHEM BIOPHYS & MACROMOLEC CHEM,I-34127 TRIESTE,ITALY

来源：

CHEMICAL PHYSICS | 1996年 / 204卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(95)00363-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present an approach for designing new inhibitors (I) of HIV-1 aspartic protease (PR) based on calculation of relative binding energies, taking into account contributions from all species involved in the complexation equilibrium (I + PR double left right arrow I:PR), as well as their solvation. This allows a rational design of new structures with predicted enhanced inhibitory potency. We have also analysed the role in binding affinity of the central non-scissile bond (X1-X2) as well as of flanking aminoacid residues Pn of inhibitor structures (P3-P2-P1-X1'-X2'-P2'-P3').

引用

页码：173 / 180

页数：8

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