Synthesis of 1, 2‐Thiophene‐Functionalized Benzimidazole Hybrids Catalyzed by Zinc Oxide Nano Catalyst: Computational Insights Into NEK2 Protein Kinase

In this study, we describe the synthesis of thiophene‐functionalized benzimidazole derivatives via ZnO nanoparticle (ZnO‐NPs) through cyclization of thiophene‐2‐carbaldehyde and o ‐phenylenediamine at ambient temperature. This cyclization reaction was promoted through synergistic interaction with nitrogen and oxygen donor coordinated sites, and to get 96% of the desired product. This methodology easily accommodates a range of thiophene‐2‐carbaldehyde derivatives and shows broad functional group tolerance for chloro, methoxy, fluoro, and methyl substituents. Moreover, strong binding interactions were also observed in molecular docking analysis against NEK2, supporting the potential of these synthesized derivatives as effective kinase inhibitors. Collectively, these study findings show the dual role of ZnO‐NPs in the synthesis of 1,2‐thiophene clubbed benzimidazole derivative and in enabling efficient catalysis, achieved through computational analysis and experimental synthesis.