Microwave-Assisted One-Pot Synthesis of 1,5-Benzodiazepine Derivatives Using Novel ZnFe2O4.Cu(OH)2 Magnetic Nanocomposite as Heterogeneous Catalyst and Their Theoretical Studies as Antifungal Agents

Abstract

Incredible applications of 1,5-benzodiazepine derivatives in the pharmacological and biological world have encouraged us to synthesize the series of novel 2,4-disubstituted-1,5-benzodiazepine derivatives in one pot using reusable ZnFe<inf>2</inf>O<inf>4</inf>.Cu(OH)<inf>2</inf> magnetic nanocomposite as a heterogeneous catalyst under microwave irradiation with a yield range of 70%–93%. The novel ZnFe<inf>2</inf>O<inf>4</inf>.Cu(OH)<inf>2</inf> catalyst was characterized by XRD and TEM. The synthesized 1,5-benzodiazepine derivatives are further investigated for theoretical DFT observations using Spartan-14 software, Autodock Vina, and Discovery Studio software to study their antifungal activity effectiveness towards CaCYP51 (PDB ID-5EQB) protein and observed that almost all compounds exhibit antifungal activity. © 2025 Wiley Periodicals LLC.