Abstract
In this study, a thiazolopyrimidine derivative ethyl 2-(2-acetoxyphenyl)-5-(4 (benzyloxy) phenyl)-7-methyl-3-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6 carboxylate (EAPC) was investigated experimentally and theoretically. FMOs (frontier molecular orbitals), MEP, ALIE surfaces and solvation free energies were calculated for EAPC at CAM-B3LYP/6-311++G(2d,p) level. Solvation free energies in water, ethanol, acetone, acetonitrile, and chloroform were obtained and the analysis of the energy values suggests that acetone and acetronitrile may be better for solubilization of EAPC. However, the value of solvation energy in water (hydration free energy) indicates good solubility of the studied molecule in an aqueous medium, factor that corroborates the biological activity. Vibrational analysis, together with potential energy distribution (PED) calculations, revealed several characteristic vibrations. Molecular docking and molecular dynamics simulations carreid out with angiotensin I-converting enzyme revealed that EAPC is a promising antihypertensive candidate.