Abstract
Quantitative structure–activity relationship (QSAR) is an attempt to correlate structural or property descriptors of compounds quantitatively with biological activities. QSARs currently are being applied in many disciplines, with many pertaining to drug design and environmental risk assessment. The 3D QSARs between the structures of 29 quinoline compounds and their topoisomerase-II inhibitor activity have been developed using the comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), and stepwise k nearest neighbor molecular field analysis [(SW) kNN MFA] method, and 3D QSAR models with the considerable prediction ability are obtained. The CoMFA, CoMSIA, and [(SW) kNN MFA] studies resulted in reliable and significant computational models. These models are more significant guide to trace the important chemical features with respect to the design of new potent compounds. The information obtained from the CoMFA, CoMSIA, and [(SW) kNN MFA] contour maps can be utilized for the design and development of new, more potent topoisomerase-II inhibitor.
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Acknowledgments
We would like to thank Dr. G. Narahari Sastry, Head of the department, Molecular Modeling Group, IICT Hyderabad, India, for providing access to computational resources and for their valuable help during the modeling studies.
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Vaidya, A., Jain, S., Jain, A.K. et al. Computational analysis of quinoline derivatives as potent topoisomerase-II inhibitors. Med Chem Res 24, 383–393 (2015). https://doi.org/10.1007/s00044-014-1131-9
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DOI: https://doi.org/10.1007/s00044-014-1131-9