Theoretical Insights into the Solvation, Electronic, Chemical Properties and Molecular Docking of Some Thiazole Derivatives

Abstract

In the present work, the chemical and electronic properties of a series of thiazole derivatives are presented by means of quantum chemical calculations. Solvation effects in different solvents are determined and for TH9 with acetonitrile the solvent energy is positive (120.80 kcal/mol) and for all other derivatives in different solvents, the solvent energy is less than 5 kcal/mol. Solvation free energies values suggest that chloroform and DMSO solvents may be better for the solubilization of thiazole. NLO and chemical properties are also found for all derivatives and compared. Biological activity is predicted and the binding affinity values from docking studies are reported along with amino acid interaction.