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Dharmendra K. Yadav and Feroz Khan QSAR, docking and ADMET studies of camptothecin derivatives as inhibitors of DNA topoisomerase-I Journal of Chemometrics 27

Version of Record online: 10 FEB 2013 | DOI: 10.1002/cem.2488

A quantitative structure activity relationship (QSAR) model for predicting anticancer activity of camptothecin derivatives against DNA Topoisomerase-I was developed by using multiple linear regression method. The QSAR study indicates that chemical descriptors, namely connectivity index, electron affinity, molecular weight, and ether group count are correlated well with activity. Screening study for drug likeness, ADME and toxicity risk showed that compounds CPT9, CPT14, CPT20, CPT21 and CPT22 exhibit marked anticancer activity. The docking study also showed high binding affinity of these active derivatives.

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