Density Functional Theory, ADME, and Molecular Docking of Some Anthranilic Acid Derivatives as Cyclooxygenase Inhibitors

Nonsteroidal anti-inflammatories (NSAIDs), are very effective agents in relieving mild to moderate pain and inflammation by inhibiting two isoforms of prostaglandin G-H synthetase (I and II). In the present work, anthranilic acid derivatives' electronic and physicochemical properties are reported utilizing quantum chemical calculations that use the density functional theory (DFT), which forecast physicochemical properties. To clarify the type of chemical composition, drug-likeness, and cyclooxygenase inhibitor, ADME and molecular docking were used. The molecule was highly electrophilic and relatively stable from a quantum chemical computation perspective. The contour maps of HOMO-LUMO and molecule electrostatic potential were examined to display the charge density distributions that might be related to the biological activity.

Keywords:

DFT , ADME , Anthranilic acid derivatives , NSAIDs , HOMO