Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/6263
Title: Pharmacophore Assessment Through 3-D QSAR: Evaluation of the Predictive Ability on New Derivatives by the Application on a Series of Antitubercular Agents
Authors: Friggeri, L
Ballante, F
Ragno, R
Musmuca, I
De Vita, D
Manetti, Fabrizio 
Biava, M
Scipione, L
Di Santo, R
Costi, R
Feroci, M
Tortorella, S.
Issue Date: 2013
Project: None 
Journal: JOURNAL OF CHEMICAL INFORMATION AND MODELING
Abstract: 
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.
Description: 
58177
URI: http://hdl.handle.net/20.500.12779/6263
ISSN: 1549-9596
DOI: 10.1021/ci400132q
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