Abstract
Facile and efficient methods are reported for the synthesis of 2,4- and 2,5-disubstituted-1,3-thiazoles
by the cyclization of 2-oxo-2-(amino)ethanedithioates with TosMIC and α-haloketones
in high yields. Key structures were confirmed based on X-ray crystallographic studies.
In addition, investigation of ground state geometry, electronic and molecular structural
properties, FMOs, global reactivity descriptors, MEP and NCI analyses were predicted
to access the information related to the stability, reactivity, and strength of the
interactions present in the molecules by quantum chemical calculations. Further, the
potency of derivatives was tested against the SARS-Cov2 receptor (PDB ID: 7mc6) via molecular docking approach with binding scores of –6.0 to –8.4 kcal/mol.
Key words
thiazole - TosMIC - α-haloketones - X-ray crystallographic studies - DFT Studies -
molecular docking
