Design and Synthesis of New Benzimidazole–Biphenyl Scaffolds as Anti‐Inflammatory, Antioxidant Agents and Computational Screening

A library of benzimidazole–biphenyl derivatives was synthesized via a series of condensation cyclization and Suzuki–Miyaura cross‐coupling reactions. The new scaffolds were evaluated for their in vitro antioxidant and anti‐inflammatory properties. The compound 7h presented potent antioxidant activity with a higher percentage of inhibition of 80.31% with an IC 50 value of 2.43 ± 0.4 µM, respectively. Compound 7c displayed promising antioxidant activity with a percentage of inhibition of 76.20% with IC 50 value of 2.90 ± 0.7 µM. Compounds 7e and 7f demonstrated the percentage of inhibition of 72%–74% with respect to antioxidant activity. Compound 7o demonstrated potent anti‐inflammatory activity with a percentage of inhibition of about 89% with an IC 50 value of 16.55 ± 0.23 µM. Compound 7i displayed promising anti‐inflammatory activity with a percentage inhibition of 87% with an IC 50 value of 16.87 ± 0.80 µM. Performed a molecular docking study of compound 7o against cyclooxygenase‐2 (COX‐2), scored a binding energy value of −9.8 kcal/mol and displayed essential H‐bond and hydrophobic interactions. Prediction of pharmacokinetics revealed their encouraging drug‐likeness properties.