1436857-97-4Relevant articles and documents
Pharmacophore assessment through 3-D QSAR: Evaluation of the predictive ability on new derivatives by the application on a series of antitubercular agents
Friggeri, Laura,Ballante, Flavio,Ragno, Rino,Musmuca, Ira,De Vita, Daniela,Manetti, Fabrizio,Biava, Mariangela,Scipione, Luigi,Di Santo, Roberto,Costi, Roberta,Feroci, Marta,Tortorella, Silvano
, p. 1463 - 1474 (2013/07/26)
Pharmacophoric mapping is a useful procedure to frame, especially when crystallographic receptor structures are unavailable as in ligand-based studies, the hypothetical site of interaction. In this study, 71 pyrrole derivatives active against M. tuberculosis were used to derive through a recent new 3-D QSAR protocol, 3-D QSAutogrid/R, several predictive 3-D QSAR models on compounds aligned by a previously reported pharmacophoric application. A final multiprobe (MP) 3-D QSAR model was then obtained configuring itself as a tool to derive pharmacophoric quantitative models. To stress the applicability of the described models, an external test set of unrelated and newly synthesized series of R-4-amino-3-isoxazolidinone derivatives found to be active at micromolar level against M. tuberculosis was used, and the predicted bioactivities were in good agreement with the experimental values. The 3-D QSAutogrid/R procedure proved to be able to correlate by a single multi-informative scenario the different activity molecular profiles thus confirming its usefulness in the rational drug design approach.
