Synthesis of Bioactive Benzofuran Derivatives via Suzuki –Miyaura Cross-Coupling Reaction

Suzuki–Miyuara coupling facilitated the synthesis of phenylbenzofuran-2-carboxylate analogs (5a–5h). The structural characteristics of the target molecules were examined through a range of computational methodologies, such as molecular docking and DFT studies. Through computational studies, target molecules underwent additional screening for hemolytic, antibacterial (both gram-positive and gram-negative), and enzyme inhibitory activities, such as anti-urease and α-glucosidase, to assess their biological potential. The hemolytic results for compounds (5a–5h) indicated their nontoxicity towards RBCs. Notably, compound (5g) showed the highest antibacterial activity 9mm and compound (5b) displayed substantial efficacy against E. coli, demonstrating a zone of inhibition measuring 5mm in comparison to the standard drug ciprofloxacin. Moreover, Compound (5d) demonstrated a moderate level of antibacterial activity, measuring 4 mm against Gram-positive bacteria (B. subtilis). Notably, compounds (5b) and (5a) demonstrated remarkable inhibitory potential against urease and α-glucosidase (IC50 = 66.83 ± 1.66µM, IC50 = 47.3 ± 2.30µM), respectively, which are comparable to those of standard drugs. The predictions derived from DFT and molecular docking regarding structural features corroborated the experimental findings. The findings indicate that computational and in vitro studies serve as the most effective methodologies for the molecular screening of drug candidates

Lal Khan and Muhammad Zubair