J Chem Inf Model - Pharmacophore assessment through 3-D QSAR: evaluation of the predictive ability on new derivatives by the application on a series of antitubercular agents.

Tópicos

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Resumo

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.

Resumo Limpo

pharmacophor map use procedur frame especi crystallograph receptor structur unavail ligandbas studi hypothet site interact studi pyrrol deriv activ m tuberculosi use deriv recent new d qsar protocol d qsautogridr sever predict d qsar model compound align previous report pharmacophor applic final multiprob mp d qsar model obtain configur tool deriv pharmacophor quantit model stress applic describ model extern test set unrel newli synthes seri raminoisoxazolidinon deriv found activ micromolar level m tuberculosi use predict bioactiv good agreement experiment valu d qsautogridr procedur prove abl correl singl multiinform scenario differ activ molecular profil thus confirm use ration drug design approach

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