Abstract
A novel series of thymol and carvacrol derived 1,2,4-triazole derivatives was designed and synthesized and evaluated for their antioxidant and potential cyclooxygenase-2 (COX-2) inhibitory activities. The synthesized compounds were screened using the DPPH radical-scavenging assay, with T3, T9, T10, and T11 exhibiting excellent antioxidant activity compared with α-tocopherol and ascorbic acid. Molecular docking studies against COX-2 (PDB ID: 1CX2) revealed favorable binding interactions for T1, T4, T5, T6, T7, and T10 through hydrogen-bonding and van der Waals interactions. In silico physicochemical, pharmacokinetic, and ADME analyses further indicated favorable drug-like properties for several derivatives. Overall, these findings identify thymol and carvacrol based 1,2,4-triazoles as promising scaffolds for further investigation as antioxidant and potential COX-2-targeting agents.