Density Functional Theory and Molecular Modeling Studies of New 4-(Furan-2-yl) Thiazol-2-Amine Derivatives as Cyclooxygenase Inhibitors

Abstract

Nonsteroidal anti-inflammatory drugs (NSAIDs) involve various of pharmacologically active compounds used in treatment of acute and chronic inflammation, relieve pain and fever, but chronic use of NSAIDs associated with gastrointestinal lesions, hemorrhage and nephrotoxicity. In this present research molecular modeling approach was applied on several derivatives of thiazole bearing Schiff base to design safe and effective compounds. These derivatives were docked inside the crystal structure of cyclooxygenase enzyme (COX-1 and COX-2) to evaluate the binding potency of each one with the active site of enzyme. Also, we used density functional theory (DFT) by applying energies evaluation of the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) in order to identify the reactivity parameter. Furthermore, root mean square deviation (RMSD) tool was used which shows an important role in the comparison of different conformers of the same ligand and it means a similarity measure vastly utilized in analysis of macromolecular structures and dynamic.