Pyrazole Schiff Bases: Synthesis, Characterization, Biological Screening, In Silico ADME and Molecular Docking Studies

A series of new Schiff bases 6a-j derived from condensation reaction between substituted aromatic primary amines 5a-j and pyrazole aldehyde 4 have been synthesized and characterized by physicochemical and spectral studies. These synthesized Schiff bases were subjected to preliminary in vitro antimicrobial activity against the one Gram-negative and one Gram-positive bacterial strains as well as for antifungal activity against two fungal strains. The anticancer activity of Schiff bases against A549 lung cancer cell line and MDA-MB 231 breast cancer cell lines was determined using 3-(4,5-dimethythiazol-2-yl)-2,5-diphenyltetrazolium bromide assay to correlate the in vitro results, in silico ADME and molecular docking studies were carried out for 6a-j. The results suggested that pyrazole ring as well as the substitution pattern on the aromatic/heterocyclic moiety can affect bioactivity. [GRAPHICS]