title: Computational design of new cyclic urea inhibitors for improved binding of HIV-1 aspartic protease.
abstract: We report in this paper the design, by means of computational techniques, of new cyclic urea inhibitors of the HIV aspartic protease. The relationship between the complexation energies of the enzyme with known inhibitors and the experimentally determined log K(i) have been studied and used to predict inhibition constants for new inhibitors.
authors.affiliation: International Centre for Science and High Technology, UNIDO, Trieste, Italy.
authors.forename: B
authors.initials: B
authors.lastname: Kotamarthi
authors.forename: I
authors.initials: I
authors.lastname: Bonin
authors.forename: F
authors.initials: F
authors.lastname: Benedetti
authors.forename: S
authors.initials: S
authors.lastname: Miertus
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry / Q000494:pharmacology*; D016282:Aspartic Acid Endopeptidases / Q000037:antagonists & inhibitors*; D017076:Computer-Aided Design; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D015497:HIV-1 / Q000201:enzymology*; D011237:Predictive Value of Tests; D013329:Structure-Activity Relationship; D014508:Urea / Q000031:analogs & derivatives / Q000737:chemistry / Q000494:pharmacology*
chemical_list: D019380:Anti-HIV Agents; D004791:Enzyme Inhibitors; D014508:Urea; D016282:Aspartic Acid Endopeptidases