A Multivariate Analysis of HIV-1 Protease Inhibitors and Resistance Induced by Mutation

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Abstract

This paper describes the use of the multivariate statistical procedure principal component analysis as a toolto explore the inhibitory activity of classes of protease inhibitors (PIs) against HIV-1 viruses (wild type andmore-frequent single mutants, V82A, V82F, and I84V) and against protease enzymes. The analysis ofcorrelations between biological activity and molecular descriptors or similarity indexes allowed a reliableclassification of the 51 derivatives considered in this study. The best results were obtained in the case of theI84V mutant for which a high number of predictions was achieved. On this basis, this statistical approachis proposed as a reliable method for the prediction of the activity of PIs, for which the data against mutantstrains have not been reported.
Lingua originaleEnglish
pagine (da-a)168-179
Numero di pagine12
RivistaJournal of Chemical Information and Modeling
Volume46
Stato di pubblicazionePublished - 2006

All Science Journal Classification (ASJC) codes

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  • ???subjectarea.asjc.1500.1500???
  • Computer Science Applications
  • Library and Information Sciences

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