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QSAR Studies And Molecular Shape Analysis Of Azonafide Derivatives As Topoisomerase II Inhibitors

Author(s): R Saravana Kumar, N.S.H.N Moorthy, P Trivedi

Topoisomerase II inhibitor (2-[2'-(dimethylamino) ethyl]-1,2 dihydro-3H-dibenz (d, e, h) isoquinoline-1,3-dione) derivatives as potential anticancer molecule were subjected to quantitative structure activity relationship analysis. Transition melts temperatures (ΔTm) of DNA binding strength and other physicochemical descriptors were correlated with the biological activity (melanoma, ovarian cancer and leukemia). The result shows that transition melt temperatures, superdelocalizability, heat of formation, hydrophobic character and C10-charge density are important for the biological activity. From the quantitative structure activity relationship analysis studies, it was noticed that the hydrophobic character and C10-charge play an important role in biological activity of 8-substituted and 9 and 10-substituted azonafides. It indicates that a particular charge density distribution is required for better biological activity of the compound. Molecular shape analysis suggests that there is less difference in non-common overlap steric volume while comparing biological activity with reference compound. The higher carbon chain at 8th and 10th position will result in increased hydrophobicity and in turn will have better biological activity.


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