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QSAR and Anticancer Drug Design on Benzothienopyrimidinones as Promising Pim Kinase Inhibitors Utilizing Structural Descriptors

QSAR and Anticancer Drug Design on Benzothienopyrimidinones as Promising Pim Kinase Inhibitors Utilizing Structural Descriptors

Mohd Salman, Sarfaraz Ahmed, Sisir Nandi
Copyright: © 2019 |Volume: 4 |Issue: 2 |Pages: 18
ISSN: 2379-7487|EISSN: 2379-7479|EISBN13: 9781522568650|DOI: 10.4018/IJQSPR.2019040104
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MLA

Salman, Mohd, et al. "QSAR and Anticancer Drug Design on Benzothienopyrimidinones as Promising Pim Kinase Inhibitors Utilizing Structural Descriptors." IJQSPR vol.4, no.2 2019: pp.82-99. http://doi.org/10.4018/IJQSPR.2019040104

APA

Salman, M., Ahmed, S., & Nandi, S. (2019). QSAR and Anticancer Drug Design on Benzothienopyrimidinones as Promising Pim Kinase Inhibitors Utilizing Structural Descriptors. International Journal of Quantitative Structure-Property Relationships (IJQSPR), 4(2), 82-99. http://doi.org/10.4018/IJQSPR.2019040104

Chicago

Salman, Mohd, Sarfaraz Ahmed, and Sisir Nandi. "QSAR and Anticancer Drug Design on Benzothienopyrimidinones as Promising Pim Kinase Inhibitors Utilizing Structural Descriptors," International Journal of Quantitative Structure-Property Relationships (IJQSPR) 4, no.2: 82-99. http://doi.org/10.4018/IJQSPR.2019040104

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Abstract

Pim kinase is a major target of anticancer chemotherapeutics. There are a number of pim kinase inhibitors which are being under clinical trials. But there are only a few QSAR and drug design attempts targeting pim kinase inhibition reported as of yet. Several 3H-Benzo[4,5]thieno[3,2-d]pyrimidin-4-one derivatives are taken into consideration here for the development of QSAR models utilizing topological and three dimensional structural indices against pim-1 and pim-2 kinase. Interesting results were found out where a model can produce an external prediction of 62.2% and 58.4% of variances for the inhibition of pim 1 and pim 2 kinases of the benzothienopyrimidinone compounds. Validated models have captured important structural features including electronegativity, polarizability and radial distribution function necessary for the inhibition of pim kinase. Such models have been utilized to screen a number of congeneric compounds from external ChMBL database. Further molecular docking was done to predict the mode of which may help to design new active congeners which are potent to inhibit pim kinase.

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