Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins
Damir A. Safin
Abstract
Computational studies of 2-amino-4,6-bis(2-pyridyl)-1,3,5-triazine (NH 2 Py 2 T), which is of interest both as a ligand for coordination chemistry and as a precursor for further functionalization due to the presence of the NH 2 functionality, are reported. Three isomeric structures were considered. Descriptors and potential corrosion inhibition properties for a series of metals used in implants were examined by DFT calculations. ADMET properties were estimated using a set of online tools. Potential inhibition properties toward a number of SARS-CoV-2 proteins were investigated using molecular docking, which showed the best binding score with Nsp3-MES. Stability of complexes of NH 2 Py 2 T with the considered proteins was also studied using molecular dynamics simulations, which showed that complex with Mpro is the most stable, while complex with PLpro is unstable.