Ultrasound promoted synthesis of 2-methylthio-3 <i>H</i> -1,5-benzodiazepines using CaFe ₂ O ₄ NPs as heterogeneous catalyst and their <i>in-vitro</i> experimental and theoretical studies as antifungal agents

In the current study, we have developed an efficient and simple ultrasound-promoted protocol for synthesizing 2-methylthio-3H-1,5-benzodiazepine derivatives from α-oxo ketene dithioacetals using reusable CaFe2O4 nanoparticles as heterogeneous catalysts. The use of CaFe2O4 nanoparticles as catalyst under ultrasonic irradiation gave better yields in shorter reaction times in comparison to our previous synthetic strategy which used basic alumina as a solid support. The nanocatalyst was found to be applicable to diverse aromatic/heteroaromatic and cyclic ketones. In addition, the quantum mechanical calculations (DFT studies) of all the derivatives were carried out using Spartan software to determine the geometry and physiochemical properties of the derivatives and the molecular docking studies of all the optimized derivatives using Autodock Vina and Discovery Studio software to check their efficacy as antifungal agents. Based on the best docking results, In-vitro experimental studies of BDZ-13 and BDZ-19 were carried out to test their efficacy as antifungal agents.