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  • Title: Structure-activity relationships on purine and 2,3-dihydropurine derivatives as antitubercular agents: a data mining approach.
    Author: Pietra D, Imbriani M, Borghini A, Giorgi I, Settimo FD, Breschi MC, Campa M, Batoni G, Brancatisano FL, Bianucci AM.
    Journal: Chem Biol Drug Des; 2011 Oct; 78(4):718-24. PubMed ID: 21756283.
    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.
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