One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors

Pyrazoline and its derivatives have numerous prominent pharmacological effects. Focusing on anti-viral property, we designed synthesized three novel pyrazoline (A1–A3) through one-pot components characterized them using different spectroscopic techniques (FT-IR, 1H NMR, 13C UV). These compounds were evaluated against SARS-CoV-2 main protease utilizing in-silico molecular docking studies. The results displayed good inhibitory activity of the compounds. Among them, compound A2 was most active targeted protein. drug-likeness ADMET properties predicted to varied profiles but could still be developed, especially A2. DFT/TD-DFT calculations B3LYP/6-311G++ level theory applied provide comparable theoretical data along with MEP map electronic energy gap HOMO ? LUMO.