Background: Accounting for mortality nearly one in four of human and second highest leading cause of
death worldwide. Every year, about 10 million new cancers are diagnosed and causing major health issues in both
developing and developed countries.
Methods: A series of new dihydrazones were synthesized and screened for in vitro anticancer activity against three
different MDA-MB-231, A546 and MCF7 cell lines and validated by DNA binding and molecular docking approaches.
Result: In the present investigations, synthesized compounds 21, 22, 23 and 24 exhibited potent anticancer activity
against tested cancer cell lines and DNA binding study using methyl green comparing to Doxorubicin and ethidium
bromide as a positive control respectively.
Conclusion: The Structure Activity Relationship (SAR) showed that the electron withdrawing groups (-Cl, -NO2, -
F, and -Br) favored the DNA binding studies and anticancer activity whereas, electron donating groups (-OH and -
OCH3) showed moderate activity. In the molecular docking study, binding interactions of the most active compounds
21, 22, 23 and 24 stacked with A-T rich regions of the DNA minor groove by surface binding interactions
were confirmed. Further, the tuning of active analogs for targeted therapy was warranted.