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Solution-phase microwave assisted parallel synthesis of N,N-disubstituted thioureas derived from benzoic acid: Biological evaluation and molecular docking studies

: Rauf, M.K.; Talib, A.; Badshah, A.; Zaib, S.; Shoaib, K.; Shahid, M.; Flörke, U.; Imtiaz-ud-Din; Iqbal, J.


European journal of medicinal chemistry 70 (2013), S.487-496
ISSN: 0009-4374
ISSN: 0223-5234
ISSN: 1768-3254
Fraunhofer SCAI ()

An efficient and facile microwave-assisted solution phase parallel synthesis for a 26-member library of N,N'-disubstituted thiourea analogs were accomplished successfully. The reaction time for synthesis of analogs was drastically reduced from a reported 8-12 h to only 10 min. Compounds were more than 95% pure, as characterized by modern analytical techniques, i.e. H-1 & C-13 NMR and FT-IR. The solid phase structural analysis has also been performed by single crystal XRD analysis. Synthesized compounds were preliminary screened for their in vitro urease inhibition and antifungal activity. Most of the compounds were found to be potent inhibitors of urease. However, the most significant activity was found for 11 with IC50 of 1.67 mu M. The docking scores correlate with the IC50 values of inhibitors.