Synthesis, crystal structure, and in vitro and in silico molecular docking of novel acyl thiourea derivatives

•Acyl thiourea showed good anti-oxidant and anti-haemolytic activities.•Molecular docking for biological evaluation.•Structure was confirmed by X-ray crystallography.

In the present study, a series of six biologically active substituted acyl thiourea compounds (1–6) has been synthesized from cyclohexanecarbonyl isothiocyanate and various primary amines (2-methyl aniline, aniline, 4-methoxy aniline, 4-ethoxy aniline, benzyl amine and 2-methoxy aniline). The synthesized compounds were characterized by elemental analyses, UV–Visible, FT-IR, 1H & 13C NMR and mass spectroscopic techniques. Three dimensional molecular structure of two compounds (1 and 5) was determined by single crystal X-ray crystallography. All the synthesized compounds show good anti-oxidant and anti-haemolytic activities. In silico molecular docking studies were performed to screen against DprE1 and HSP90 enzymes targeting tuberculosis and cancer respectively.

Graphical abstractA series of six biologically active acyl thiourea compounds has been synthesized and characterized by various spectroscopic techniques. Three dimensional molecular structure of two compounds was determined by single crystal X-ray crystallography. All the synthesized compounds show good anti-oxidant and anti-haemolytic activities. In silico molecular docking studies were performed to screen the acyl thiourea derivatives against DprE1 and HSP90 enzymes targeting tuberculosis and cancer.Figure optionsDownload full-size imageDownload as PowerPoint slide