HINT predictive analysis of binding between retinol binding protein and hydrophobic ligands

Authors
Marabotti, A Balestreri, L Cozzini, P Mozzarelli, A Kellogg, GE Abraham, DJ
Citation
A. Marabotti et al., HINT predictive analysis of binding between retinol binding protein and hydrophobic ligands, BIOORG MED, 10(18), 2000, pp. 2129-2132
Citations number
16
Categorie Soggetti
Chemistry & Analysis
Journal title
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
ISSN journal
0960894X → ACNP
Volume
10
Issue
18
Year of publication
2000
Pages
2129 - 2132
Database
ISI
SICI code
0960-894X(20000918)10:18<2129:HPAOBB>2.0.ZU;2-0
Abstract
The interaction between the retinol binding protein and four ligands was ev aluated using HINT, a software based on experimental LogP values of individ ual atoms. A satisfactory correlation was found between the HINT scores and the experimental dissociation constants of three of the ligands, fenretini de, N-ethylretinamide and all-trans retinol, despite their hydrophobic natu re. A prediction is made for the binding affinity of the fourth ligand, axe rophtene, not yet determined in solution. (C) 2000 Elsevier Science Ltd. Al l rights reserved.