A priori molecular descriptors in QSAR: a case of HIV-1 protease inhibitors. II. Molecular graphics and modeling.
Molecular graphics and modeling methods illustrated the chemical background of the a priori approach from part I, and visualized steric and electronic enzyme-inhibitor relationships at qualitative and quantitative level for 34 and its derivatives. The enzyme-inhibitor electron density overlap occurs at 1.5-5.5A cut-off distance, beyond van der Waals radii. Derivatives of 34 exhibit linear relationships between biological activity, molecular size and number of intermolecular interactions.
Kiralj
Rudolf
R
Instituto de Química, Universidade Estadual de Campinas, Campinas, SP, Brazil.
Ferreira
Márcia M C
MM
D001665:Binding Sites; D016333:HIV Protease / Q000737:chemistry / Q000378:metabolism; D017320:HIV Protease Inhibitors / Q000737:chemistry* / Q000378:metabolism; D015497:HIV-1 / Q000201:enzymology*; D008958:Models, Molecular; D017434:Protein Structure, Tertiary; D021281:Quantitative Structure-Activity Relationship
D017320:HIV Protease Inhibitors; D016333:HIV Protease