Crystal, Hirshfeld, ADMET, drug-like and anticancer study of some newly synthesized imidazopyridine containing pyrazoline derivatives.

To steer the selection of a potent drug, computer models have been fostered as a valid alternative to reduce pharmacokinetics related failure. The present study mainly focuses on the relationship between molecular properties and anticancerous activity of some newly synthesized aza heterocycles. Twelve new imidazo[1,2-a]pyridine incorporated pyrazoline derivatives were synthesized and were well characterized by 1HNMR, 13CNMR, LC-MS analysis. X-ray study resolved the structure of 4g, 4i and 4j as monoclinic crystal system. To quantify the electrostatic potential distribution and percentage intermolecular contacts in crystal packing, Hirshfeld surface study was performed. Moreover, virtual screening focused on ADMET and drug-like attributes to identify a promising derivative among the series. The anticancerous activity of the compounds was evaluated against A549 cell line. The study was further validated by subjecting best active compounds to induced hemolysis, which finally confirmed 4j as a potent molecule both in computational and in vitro study. Image 1 • New imidazopyridine-pyrazolines were synthesized and well characterized. • Crystal structures of 4g, 4i and 4j were well defined and analyzed their Hirhsfeld surfaces. • Virtual screening predicted ADMET property, Druglike and bioactivity scores. • Anticancerous activity against A549 was evaluated and validated by docking study. • HRBCs membrane stabilization property of most active compounds was evaluated. [ABSTRACT FROM AUTHOR]