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.

Keywords:

• DFT
• thiazole
• reactive sites
• docking

Acknowledgments

The authors express their gratitude to Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2022R13), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

Disclsoure statement

The authors declare no competing interests.

Author’s contributions

Conceptualization, Methodology, Writing original draft, Writing-review and editing, Jamelah S.Al-Otaibi, Y.Sheena Mary, Y.Shyma Mary

Additional information

Funding

This work was supported by The Deanship of Scientific Research at Princess Nourah Bint Abdulrahman University.