Design, Synthesis, in Vitro and in Silico Studies of Benzimidazole‐Linked Oxadiazole Derivatives as Anti‐inflammatory Agents
İsmail Çeli̇k, Sezen Yılmaz Sarıaltın, Tülay Çoban, Gülgün Ayhan‐Kılcıgil · ChemistrySelect · 2022
Abstract In this study, 24 new benzimidazole‐oxadiazole hybrids were designed and synthesized as anti‐inflammatory agents. It was measured their stabilizing potentials against heat‐induced human erythrocyte membrane hemolysis for anti‐inflammatory activity. Compound 5 w bearing cyclohexyl as R 2 group at the 2 nd position of oxadiazole ring and 3,4‐dimethoxy phenyl at the 2 nd position of benzimidazole showed the highest membrane stabilizing activity with IC 50 = 0.50 mM. Antioxidant activity screening of compounds synthesized by ABTS and DPPH radical scavenging assay methods was performed. Molecular docking studies of all compounds were performed against COX‐1 and COX‐2 with Glide XP. Moreover, to examine the protein‐ligand stability of the most active compound 5 w , molecular dynamics simulations of 100 ns duration were performed with COX‐1 and COX‐2 using Gromacs.