New Pyrimidinone Bearing Aminomethylenes and Schiff Bases as Potent Antioxidant, Antibacterial, SARS-CoV-2, and COVID-19 Main Protease M^Pro Inhibitors: Design, Synthesis, Bioactivities, and Computational Studies

Abstract

New 2-thioxopyrimidinone derivatives (A1−A10) were synthesized in 87−96% yields via a simple three-component condensation reaction. These compounds were screened extensively through in vitro assays for antioxidant and antibacterial investigations. The DPPH assays resulted in the excellent potency of A6−A10 as antioxidants with IC 50 values of 0.83 ± 0.125, 0.90 ± 0.77, 0.36 ± 0.063, 1.4 ± 0.07, and 1.18 ± 0.06 mg/mL, which were much better than 1.79 ± 0.045 mg/mL for the reference ascorbic acid. These compounds exhibited better antibacterial potency against

Solid Phase Synthesis, DFT Calculations, Molecular Docking, and Biological Studies of Symmetrical N2,N4,N6-Trisubstituted-1,3,5-triazines

“…A larger H–L energy gap is indicative of increased stability and lower reactivity, while a smaller H–L energy gap suggests increased reactivity and lower stability. The energy gap, denoted by E g , is a useful measure for evaluating the kinetic polarization, intramolecular charge transfer (ICT), and electronic spectra of a molecule. − …”