title: Structure-activity relationships on purine and 2,3-dihydropurine derivatives as antitubercular agents: a data mining approach.
abstract: Nowadays, many people still fall victim to tuberculosis, the disease that has a worldwide spreading. Moreover, the problem of resistance to isoniazid and rifampin, the two most effective antitubercular drugs, is assuming an ever-growing importance. The need for new drugs active against Mycobacterium tuberculosis represents nowadays a quite relevant problem in medicinal chemistry. Several purine and 2,3-dihydropurine derivatives have recently emerged, showing considerable antitubercular properties. In this work, a quantitative structure-activity relationship (QSAR) model was developed, which is able to predict whether new purine and 2,3-dihydropurine derivatives belong to an 'Active' or 'Inactive' class against the above micro-organism. The obtained prediction model is based on a classification tree; it was built with a small number of descriptors, which allowed us to outline structural features important to predict antitubercular activity of such classes of compounds.
authors.affiliation: Centro Interdipartimentale di Farmacologia Clinica e Terapia Sperimentale, University of Pisa, Pisa, Italy.
authors.forename: Daniele
authors.initials: D
authors.lastname: Pietra
authors.forename: Marcello
authors.initials: M
authors.lastname: Imbriani
authors.forename: Alice
authors.initials: A
authors.lastname: Borghini
authors.forename: Irene
authors.initials: I
authors.lastname: Giorgi
authors.forename: Federico Da
authors.initials: FD
authors.lastname: Settimo
authors.forename: Maria Cristina
authors.initials: MC
authors.lastname: Breschi
authors.forename: Mario
authors.initials: M
authors.lastname: Campa
authors.forename: Giovanna
authors.initials: G
authors.lastname: Batoni
authors.forename: Franca Lisa
authors.initials: FL
authors.lastname: Brancatisano
authors.forename: Anna Maria
authors.initials: AM
authors.lastname: Bianucci
mesh_terms: D000995:Antitubercular Agents / Q000737:chemistry* / Q000494:pharmacology*; D057225:Data Mining / Q000379:methods*; D015195:Drug Design; D006801:Humans; D009169:Mycobacterium tuberculosis / Q000187:drug effects*; D011687:Purines / Q000737:chemistry* / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D014376:Tuberculosis / Q000188:drug therapy
chemical_list: D000995:Antitubercular Agents; D011687:Purines