Synthesis, characterization, and in vitro evaluation and in silico molecular docking of thiourea derivatives incorporating 4-(trifluoromethyl)phenyl moiety

In the present study, a series of acyl thiourea derivatives (7 compounds) has been synthesized and characterized by some spectroscopic techniques. The molecular structure of five compounds was determined by a single crystal X-ray analysis. The intermolecular contacts of five crystal structures have been preformed based on the Hirshfeld surface and their associated 2D fingerprint plots. All the synthesized compounds were preliminarily screened for their in vitro anti-fungal and antioxidant activities. In silico molecular docking studies were performed to screen against heat shock protein HSP90.238