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 ⇔ 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 amino acid residues Pn of inhibitor structures (P3-P2-P1-X1-X2-P1′-P2′-P3′).



Titolo: Design of new inhibitors of HIV-1 aspartic protease
Autori: 
MIERTUS, STANISLAV
TOSSI, ALESSANDRO
ROMEO, DOMENICO
mostra contributor esterni 
Data di pubblicazione: 1996
Rivista: 
CHEMICAL PHYSICS  
Abstract: 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 ⇔ 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 amino acid residues Pn of inhibitor structures (P3-P2-P1-X1-X2-P1′-P2′-P3′).
Handle: http://hdl.handle.net/11368/1708357
Digital Object Identifier (DOI): http://dx.doi.org/10.1016/0301-0104(95)00363-0
Appare nelle tipologie:1.1 Articolo in Rivista

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