METHOD: In pursuit of potential anti-inflammatory agents, a new series based on α-naphthalene acetic acid has been synthesized through multi step reactions process. 1H-NMR and 13C-NMR spectroscopic techniques were used to confirm the structures of these derivatives.

RESULTS: These compounds have been assessed for their in vitro COX-2 inhibitory activity, among them, compounds (4, 5, 13, and 3) exhibited excellent activity with IC50 value ranging from (IC50 = 0.36 ± 0.22 µM) to (IC50 = 0.43 ± 0.60 µM), while compounds (12, 11, and 14) showed significant activity.

DISCUSSION: The molecular docking and density functional theory (DFT) analyses exposed that hydrazide derivatives based on α-naphthylene acetic acid displayed strong binding affinity for COX-2. Compound 13 revealed the highest binding energy of -9.771 kJ mol-1 and the lowest IC50 (0.43 µM) over π-π interactions and multiple hydrogen bonds. DFT study exposed that compound 13 influenced the highest softening and the smallest HOMO-LUMO energy gap, representing improved reactivity.

METHODS: Five Schiff base ligands and their complexes were synthesized, characterized, and screened against β-glucuronidase inhibitory activity.

RESULTS: In the series, compounds 3e, 3c, 2b, and 2c ascribed powerful inhibition ranging from (IC50  = 3.0 ± 0.7 µM) to (IC50  = 19.2 ± 0.8 µM). A precise and particular arrangement of atoms is suggested by the triclinic p-1 space group and the existence of a single molecule in an asymmetric unit, which are indispensable for the reactivity as well as the stability of the compounds. The analysis of the Hirshfeld surface provides information about the hydrogen intermolecular and π-π interactions. Based on molecular docking, binding potency increasing by complexation 3a-e compared to ligands 2a-e as well as reference Saccharic acid and uronic isofagomine inhibitor, suggesting that it may be a potent inhibitor of these receptors.