Bis(acylthiourea) compounds as enzyme inhibitors: Synthesis, characterization, crystal structures and in silico molecular docking studies

A series of bis(acylthiourea) compounds was synthesized and characterized by various spectroscopic and analytical methods. The structures of the three compounds were determined by X-ray crystallographic method and refined to good R factors. Surface properties, and intermolecular interactions were studied by Hirshfeld surface analysis. The binding data revealed urease as one of the enzyme targets for the bis(acylthiourea) derivatives. As thiourea derivatives possess various pharmacological properties like anticancer, anti-inflammatory, antibacterial and antiviral, we have attempted to understand the binding potential of the bis(acylthiourea) derivatives with VEGFR2, EGFR (anticancer targets) and SARS-CoV-2 main protease (antiviral target) in addition to urease (antibacterial target) through in silico molecular docking tool. The results revealed good binding potential of the compounds with these enzyme targets.