Thiourea Derivatives, Simple in Structure but Efficient Enzyme Inhibitors and Mercury Sensors.
In this study six unsymmetrical thiourea derivatives, 1-isobutyl-3-cyclohexylthiourea (1), 1-tert-butyl-3-cyclohexylthiourea (2), 1-(3-chlorophenyl)-3-cyclohexylthiourea (3), 1-(1,1-dibutyl)-3-phenylthiourea (4), 1-(2-chlorophenyl)-3-phenylthiourea (5) and 1-(4-chlorophenyl)-3-phenylthiourea (6) were obtained in the laboratory under aerobic conditions. Compounds 3 and 4 are crystalline and their structure was determined for their single crystal. Compounds 3 is monoclinic system with space group P21/n while compound 4 is trigonal, space group R. Compounds (1-6) were tested for their anti-cholinesterase activity against acetylcholinesterase and butyrylcholinesterase (hereafter abbreviated as, AChE and BChE, respectively). Potentials (all compounds) as sensing probes for determination of deadly toxic metal (mercury) using spectrofluorimetric technique were also investigated. Compound 3 exhibited better enzyme inhibition IC50 values of 50, and 60 µg/mL against AChE and BChE with docking score of -10.01, and -8.04 kJ/mol, respectively. The compound also showed moderate sensitivity during fluorescence studies.
['Rahman|Faizan Ur|FU|', 'Bibi|Maryam|M|', 'Khan|Ezzat|E|0000-0001-7849-6083', 'Shah|Abdul Bari|AB|0000-0002-2918-7556', 'Muhammad|Mian|M|0000-0002-9759-6650', 'Tahir|Muhammad Nawaz|MN|0000-0002-6815-9806', 'Shahzad|Adnan|A|0000-0001-6651-1194', 'Ullah|Farhat|F|0000-0001-7907-0842', 'Zahoor|Muhammad|M|0000-0002-4528-8517', 'Alamery|Salman|S|', 'Batiha|Gaber El-Saber|GE|0000-0002-7817-425X']
D000110:Acetylcholinesterase D002091:Butyrylcholinesterase D002800:Cholinesterase Inhibitors D006860:Hydrogen Bonding D057927:Hydrophobic and Hydrophilic Interactions D020128:Inhibitory Concentration 50 D008628:Mercury D062105:Molecular Docking Simulation D015394:Molecular Structure D011485:Protein Binding D015398:Signal Transduction D000080745:Smart Materials D013050:Spectrometry, Fluorescence D013329:Structure-Activity Relationship D013890:Thiourea D014961:X-Ray Diffraction
thiourea derivatives enzyme inhibition X-ray structure docking studies mercury sensing