Synthesis of potent urease inhibitors based on disulfide scaffold and their molecular docking studies

• Published in: Bioorganic and Medicinal Chemistry
• Main Author: Taha M.; Ismail N.H.; Imran S.; Wadood A.; Rahim F.; Riaz M.
• Format: Article
• Language: English
• Published: Elsevier Ltd 2015
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84946228073&doi=10.1016%2fj.bmc.2015.10.017&partnerID=40&md5=e220546463e982308f98d0ae9ede33ff
• ISSN: 9680896
• DOI: 10.1016/j.bmc.2015.10.017

Disulfide analogs (1-20) have been synthesized, characterized by HR-MS,1H NMR and13C NMR and screened for urease inhibitory potential. All compounds were found to have varied degree of urease inhibitory potential ranging in between 0.4 ± 0.01 and 18.60 ± 1.24 μM when compared with standard inhibitor thiourea with IC5019.46 ± 1.20 μM. Structure activity relationship has been established. The binding interactions of compounds with enzyme were confirmed through molecular docking. All the synthesized compounds 1-20 are new. Our compounds are cheaply synthesizable with high yield and can further be studied to discovery lead compounds. We further, tested for carbonic anhydrase, PDE1 and butyrylcholinesterase but they show no activity. On the other hand we evaluated all compounds for cytotoxicity they showed no toxicity. © 2015 Elsevier Ltd. All rights reserved.