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Nowadays, different vaccines and antiviral drugs have been developed and their effectiveness has been proven against SARS-CoV-2. Pyrazoline derivatives are biologically active molecules and exhibit broad-spectrum biological activity properties. In this scope, four new molecules ( 4a–d ) including a pyrazoline core were synthesized in order to predict their antiviral properties theoretically. Compounds  4a–d  were purified by the crystallization method. The structures of  4a–d  were completely characterized by NMR, IR, and elemental analysis. The molecular structures of the compounds in the ground state have been optimized using density functional theory with the B3LYP/6-31++G(d,p) level. The quantum chemical parameters were predicted by density functional theory calculations. Moreover, the molecular docking studies of  4a–d  with SARS-CoV-2 Spike protein (Wuhan) and omicron S protein (variant) were presented to investigate and predict potential interactions. The binding sites, binding types and energies, bond distances of the non-covalent interactions and calculated inhibition constants (calc. Ki) as a consequence of molecular docking for  4a–d  were presented in this study. Furthermore, the stability of the protein- 4a  complex obtained from the docking was investigated through molecular dynamics simulation. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Density functional modeling, and molecular docking with SARS-CoV-2 spike protein (Wuhan) and omicron S protein (variant) studies of new heterocyclic compounds including a pyrazoline nucleus