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QSAR studies on PIM1 and PIM2 inhibitors using statistical methods: a rustic strategy to screen for 5-(1H-indol-5-yl)-1,3,4-thiadiazol analogues and predict their PIM inhibitory activity

Article scientifique 2017 Anglais

Résumé

BACKGROUND: ranging from 5.55 to 9 µM and from 4.66 to 8.22 µM, respectively, using genetic function algorithm for variable selection and multiple linear regression analysis (MLR) to establish unambiguous and simple QSAR models based on topological molecular descriptors. RESULTS: Results showed that the MLR predict activity in a satisfactory manner for both activities. Consequently, the aim of the current study is twofold, first, a simple linear QSAR model was developed, which could be easily handled by chemist to screen chemical databases, or design for new potent PIM1 and PIM2 inhibitors. Second, the outcomes extracted from the current study were exploited to predict the PIM inhibitory activity of some studied compound analogues. CONCLUSIONS: The goal of this study is to develop easy and convenient QSAR model could be handled by everyone to screen chemical databases or to design newly PIM1 and PIM2 inhibitors derived from 5-(1H-indol-5-yl)-1,3,4-thiadiazol. Graphical abstract Flow chart of the methodology used in this work.

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Aouidate, A., Ghaleb, A., Ghamali, M., Chtita, S., Choukrad, M., Sbai, A., Bouachrıne, M., Lakhlifi, T. (2017). QSAR studies on PIM1 and PIM2 inhibitors using statistical methods: a rustic strategy to screen for 5-(1H-indol-5-yl)-1,3,4-thiadiazol analogues and predict their PIM inhibitory activity. https://doi.org/10.1186/s13065-017-0269-1

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Auteur(s)

Adnane Aouidate Adib Ghaleb Mounir Ghamali Samir Chtita M’barek Choukrad Abdelouahid Sbai Mohammed Bouachrıne Tahar Lakhlifi

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