Synthesis, anticancer evaluation of novel hybrid pyrazole-based chalcones, molecular docking, DNA fragmentation, and gene expression: <i>in vitro</i> studies
Norhan Yasser, Farid M. Sroor, Haidan M. El-Shorbagy, Shaymaa M. Eissa, Hamdi M. Hassaneen, Ismail A. Abdelhamid
Abstract
= 48 μM). Using breast and pancreatic cell lines, the gene expression, DNA damage, and DNA fragmentation percentages for compounds 7d and 9e were evaluated. Moreover, the molecular docking study of compounds 7d and 9e was assessed. The binding affinities of compound 9e toward P53 mutant Y220C was -22 kcal per mole, while those of compound 7d towards Bcl2 and CDK4 were -27.81 and -26.9 kcal per mole, respectively, compared to the standard values (-15.82, -33.96 and -29.9 kcal per mole).
Topics & Concepts
PyrazoleIn vitroDNA fragmentationDNAChemistryDocking (animal)GeneFragmentation (computing)Combinatorial chemistryGene expressionComputational biologyStereochemistryBiochemistryBiologyApoptosisMedicineNursingEcologyProgrammed cell deathSynthesis and biological activitySynthesis and Biological EvaluationComputational Drug Discovery Methods