Evaluation of N-benzoylthiourea derivatives as possible analgesic agents by predicting their physicochemical and pharmacokinetic properties, toxicity, and analgesic activity

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ID: 33939
2018
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Abstract
This study aimed to predict the physicochemical properties, pharmacokinetic properties (ADME), toxicity, and analgesic activity of 30 compounds of N -benzoylthiourea derivatives that are potential analgesic drugs. One of the mechanisms of action of N -benzoylthiourea derivatives is the inhibition of the cyclooxygenase-2 (COX-2) isoenzyme. An in silico test was performed by docking a compound that would predict its activity with the target COX-2 isoenzyme, PDB ID: 1PXX, using the MVD (Molegro Virtual Docker) program. The result of the docking was a form of energy bond indicated by the value of the rerank score (RS), where compounds that had lower RS values were predicted to have a higher activity. The pkCSM and Protox online tools were used to predict various physicochemical properties. Based on the RS values, the N -benzoylthiourea derivatives can be predicted to have lower analgesic activity than diclofenac, the reference ligand. Three of the N -benzoylthiourea derivatives— N -(2,4- bis -trifluoromethyl)-benzoylthiourea, N -(3,5- bis -trifluoromethyl)benzoylthiourea, and N -(3-trifluoromethoxy)-benzoylthiourea—had RS values of -90.82, -94.73, and -92.76,  respectively, suggesting that these compounds were predicted to have analgesic activity relatively similar to diclofenac (RS val
Reference Key
hardjono2018evaluationindonesian Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Suko Hardjono;Siswandono Siswandono;Rina Andayani;
Journal indonesian journal of biotechnology
Year 2018
DOI
10.22146/ijbiotech.27171
URL
https://jurnal.ugm.ac.id/ijbiotech/article/download/27171/20018
Keywords
toxicity molecular modeling adme analgesic activity n-benzoylthiourea

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