One-Pot Synthesis of Fluorinated Amino Pyrimidines: Molecular Docking, ADME, and DFT Insights for SARS-CoV-2 MPro Inhibition

Abstract

The extremely infectious SARS-CoV-2 virus has infected around 48 million individuals and caused over 1.22 million deaths globally since the coronavirus pandemic outbreak. In this regard, we have synthesize the novel fluorinated amino pyrimidines via a one-pot method and analyzed their potency as an inhibitor for the SARS-CoV-2 MPro receptor using molecular docking studies. The binding affinities for the various synthesized analogues have been determined, and also found best results in compound 4a, 4b, 4c and 4d. Their ADME properties were looked upon for better understanding of the bioactivity of newly synthesized fluorinated amino pyrimidines. These compounds exhibit favorable ADME properties. Further, their DFT studies were carried out to understand the function of receptor by HOMO–LUMO gap and Gibbs free energies.