Chalcone natural products modified drugs are a significant tool for the pharmaceutical industry to cure cancer. Numerous cytotoxic drugs have some drawbacks such as toxicity effect, high cost, less bioavailability, poor selectivity and drug resistance properties. The production of effective and high potent cytotoxic agents has become a challenge nowadays. For all compounds (1a–f), (2a–f) and (3a–f) in vitro cytotoxic activities were evaluated through MTS assay, where (3a) and (3e) exhibited potent activities against nasopharyngeal cell line HK-1 with IC50 7.7 mM and 7.3 mM, respectively, compared to cisplatin IC50 8.9 mM. The molecular docking interaction studies against 5IKR target protein and DFT evaluations via Gaussian 09 software exhibited the binding affinity – 10.4 kcal/mol and energy gap 4.46 eV respectively, supported the potential pyrazoline as anticancer drugs. This current study is a significant breakthrough in the drug design process that contributes to the development of new in vitro cytotoxic drugs with excellent properties.
