Strategic One-Pot Synthesis of 1,2,3-Triazole-Based Dihydropyrimidinone Hybrids Using Magnetic CuFe2O4 NPS as Heterogeneous Catalyst and Their DFT, Molecular Docking Studies.

A rapid and enormously professional new-flanged 3,5-disubstituted triazole derivatives were synthesized by the one-pot five-component condensation reaction in the course of transesterification followed by the Biginelli/Click reaction in aqueous medium using magnetic CuFe₂O₄ NPs as heterogeneous catalyst beneath ultrasonic acceleration in aqueous medium. The synthesized 3,5-disubstituted triazole derivatives were finely characterized and the characterized desired target molecules were employed for the quantum chemical calculations for each reactant and product have been well thought-out using density functional theory. Furthermore, the molecular docking and ADMET revision of all the derivatives have been achieved as digestive enzyme and Cathepsin-B inhibitors and their connections with BSA to treat different diseases. [ABSTRACT FROM AUTHOR]