Theoretical and experimental investigation of thiourea derivatives: synthesis, crystal structure, in-silico and in-vitro biological evaluation

ABSTRACT. In this study, five different thiourea derivatives were synthesized from aryl amines according to the reported method. 1-Benzoyl-3-(4-methoxyphenyl)thiourea (2) was confirmed with single crystal XRD analysis while 1-benzoyl-3-phenylthiourea (1), 1-benzoyl-3-(4-hydroxyphenyl)thiourea (3), 1-benzoyl-3-(2-nitrophenyl) (4) and 1-benzoyl-3-p-tolylthiourea (5) elucidated FTIR NMR techniques. The geometry optimization of targeted molecules accomplished density functional theory applying B3LYP function. experimental (XRD) calculated (DFT) bond angles lengths compared. frontier molecular orbitals electrostatic potential computed determine charge distribution possible sites for electrophilic nucleophilic reactions crystalline compound. compounds evaluated as an anti-radical scavenger enzyme (esterases protease) inhibitor using in-vitro models. results that have good anti-oxidant property a moderate inhibiting activity. Docking study conducted acetylcholine butyrylcholine esterase which suggested under inhibit these esterases protease enzymes. On basis studies, it is concluded compound 2 most active against all tested assays.
 
 KEY WORDS: Thiourea, 2,2-Diphenyl-1-picrylhydrazyl, Enzyme inhibition, Density theory, studies
 Bull. Chem. Soc. Ethiop. 2021, 35(3), 587-600.
 DOI: https://dx.doi.org/10.4314/bcse.v35i3.10