Modeling QSAR, Docking and Grinding Preparation of Some 3.5 Pyrazoline Derivatives, Against AsPC-1 Human Pancreatic Cell Line and U251 Human Glioblastoma Cell Line

Abstract

The QSAR model were successfully developed to calculate biological activity of 3, 5 di-substituted Pyrazoline derivatives as anticancer agents against AsPC-1 human pancreatic cell line and U251 human glioblastoma cell line, a good correlation models were obtained with R2=74.30% and R2=75.92% respectively, compounds (5-(4- bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole) and (N, N-dimethyl-4-[3- (4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl] aniline) were found to be the most effective anticancer agent against AsPC-1 and U251 cell lines, with IC50 values 0.31mM and 0.062mM respectively. Series of 3, 5 di-substituted Pyrazoline derivatives were successfully synthesized in two steps under solvent free condition, which verify one of goals of green chemistry is the use of less hazardous solvents. Step one was synthesized enone by condensing aldehyde with ketone via sodium hydroxide according to Claisen-Schmidt condensation. Step two was a nucleophilic addition of hydrazine hydrate to enon. The structures of these compounds have been elucidated by infra red, ultra violet, thin lyer chromatography and Melting Point.