Background: A pyrimidine based Schiff base was examined in this report. Structural and spectral characterizations were done with Gaussian software. Active sites of the compound were determined using molecular electrostatic potential (MEP) maps.
Aim: We focused to determine whether pyrimidine based Schiff base would be an inhibitor against Omicron of SARS-CoV-2 in silico.
Results and conclusion: As one of the perils the world has seen lately, omicron of SARS-CoV-2, is a complication to be solved. For the sake of that, anti-viral properties of studied pyrimidine based Schiff base compound were investigated with molecular docking calculations. It was found that the quantitative values of the calculated parameters were in the applicable ranges. In accordance with these results, it will be an important guide for future in vitro and in vivo analysis (Tab. 3, Fig. 7, Ref. 70).
Keywords: DFT; Molecular docking ADME/T.; Pyrimidine; Schiff base; omicron of SARS-CoV-2.