Abstract
Quantitative structure–activity relationship (QSAR) has been established for 32 oxime- and methyloxime-containing flavone and isoflavone derivatives having antiproliferative activity. Multiple linear regressions were used to generate the relationship between biological activity and calculated descriptors. Model with good statistical qualities was developed using the software VLIFE MDS 2.0. Validation of the model was done by cross-validation, randomization, and external test set prediction. On the basis of the QSAR model, we designed a new series of compounds and calculated the activity and found that the compounds were more potent than the existing compounds.
Graphical Abstract
QSAR studies of flavone and isoflavone derivatives. The negative coefficient of SdOi indicated that its increase is detrimental to antiproliferative activity. The positive coefficient of QMDMg showed that the magnitude of dipole is responsible for the activity.
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Acknowledgments
One of the authors (Mr. Rajesh Singh) is grateful to the University Grant Commission (UGC), India for providing fellowship for this work. The authors would also like to thank Dr. M. Elizabeth Sobhia for support and helpful discussions.
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Singh, R., Jain, A., Ravichandran, V. et al. Prediction of antiproliferative activity of some flavone derivatives: QSAR study. Med Chem Res 18, 523–537 (2009). https://doi.org/10.1007/s00044-008-9146-8
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DOI: https://doi.org/10.1007/s00044-008-9146-8