An article Synthesis, Biological Evaluation and Molecular Docking Studies of Novel Coumarinylthiazolyl Iminothiazolidinone Hybrids as Potent Urease Inhibitors WOS:000532796500003 published article about COUMARIN DERIVATIVES; DESIGN in [Shams-Ul Mahmood; Saeed, Aamer] Quaid I Azam Univ, Dept Chem, Islamabad 45320, Pakistan; [Nazir, Yasir; Ashraf, Zaman] Allama Iqbal Open Univ, Dept Chem, Islamabad 44000, Pakistan; [Abbas, Qamar] Univ Sindh, Dept Physiol, Jamshoro, Pakistan in 2020.0, Cited 26.0. Safety of 3-Pyridinecarboxaldehyde. The Name is 3-Pyridinecarboxaldehyde. Through research, I have a further understanding and discovery of 500-22-1
The present paper is designed to explore the potential of an important class of heterocycles coumarinylthiazolyl iminothiazolidinone to inhibit jack bean urease. The final products 6a-j were prepared by condensation of substituted aldehydes with intermediate 5 in sodium methoxide/methanol mixture. The synthesized compounds were characterized by their FTIR, H-1, C-13 NMR and mass spectral data. The synthesized coumarinylthiazolyl iminothiazolidinone hybrids 6 a-j were evaluated for their potential to inhibit urease activity. All the synthesized derivatives showed remarkable inhibitory activity with IC50 ranging 8 to 34 nM, while IC50 of standard thiourea is 18.5 nM. The compound 5-(2,4-Dichlorobenzylidene)-2-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl imino) thiazolidin-4-one 6 h bearing 2,4-di-chloro substituted phenyl ring exhibited excellent activity with IC50 value 8 nM. In silico molecular docking studies was performed against urease enzyme PDBID 4H9 M and predicted possible binding modes in catalytic site for these active compounds. The thiazole nitrogen in compound 6 h formed a strong hydrogen bonding interaction with side chain Gln635 having distance 2.01 angstrom and rest part of this inhibitor is present close to Val640. The most potent derivative 6 h have highest binding affinity with binding energy -6.178 kcal/mol. It is concluded based upon our results that 6 a and 6 h are most promising compounds from this series and provide a basis for rationale design of most potent urease inhibitors.
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Reference:
Pyridine – Wikipedia,
,Pyridine | C5H5N – PubChem