title: A multivariate analysis of HIV-1 protease inhibitors and resistance induced by mutation.
abstract: This paper describes the use of the multivariate statistical procedure principal component analysis as a tool to explore the inhibitory activity of classes of protease inhibitors (PIs) against HIV-1 viruses (wild type and more-frequent single mutants, V82A, V82F, and I84V) and against protease enzymes. The analysis of correlations between biological activity and molecular descriptors or similarity indexes allowed a reliable classification of the 51 derivatives considered in this study. The best results were obtained in the case of the I84V mutant for which a high number of predictions was achieved. On this basis, this statistical approach is proposed as a reliable method for the prediction of the activity of PIs, for which the data against mutant strains have not been reported.
authors.affiliation: Dipartimento Farmacochimico, Tossicologico e Biologico, Università degli Studi di Palermo, Italy. almerico@unipa.it
authors.forename: Anna Maria
authors.initials: AM
authors.lastname: Almerico
authors.forename: Marco
authors.initials: M
authors.lastname: Tutone
authors.forename: Antonino
authors.initials: A
authors.lastname: Lauria
authors.forename: Patrizia
authors.initials: P
authors.lastname: Diana
authors.forename: Paola
authors.initials: P
authors.lastname: Barraja
authors.forename: Alessandra
authors.initials: A
authors.lastname: Montalbano
authors.forename: Girolamo
authors.initials: G
authors.lastname: Cirrincione
authors.forename: Gaetano
authors.initials: G
authors.lastname: Dattolo
mesh_terms: D024882:Drug Resistance, Viral / Q000235:genetics*; D017320:HIV Protease Inhibitors / Q000494:pharmacology*; D015497:HIV-1 / Q000187:drug effects* / Q000235:genetics*; D008954:Models, Biological; D015999:Multivariate Analysis; D009154:Mutation / Q000235:genetics*; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D017320:HIV Protease Inhibitors