Discovery of isatin-thiazole conjugates as potent urease inhibitors; synthesis, biochemical screening and computational studies
All the compounds showed better inhibitory potential than the positive control, thiourea with IC<sub>50</sub> ranging from 0.44 to 8.70 µM. However, compound <b>5j</b> exhibited an excellent non-competitive urease inhibitory effect with an IC<sub>50</sub> value of 0.44 ± 0.23 µM. Apart from <i>in vitro</i> investigation, the molecular docking revealed a strong affinity of <b>5j</b> within the active site of urease exhibiting a binding energy of -7.9 kcal/mol. Succinctly, the lead inhibitor <b>5j</b> exhibited noteworthy IC<sub>50</sub> and effective binding free energy which emphasizes its strong binding potential. .
Authors
- Aamer Saeed (ORCID: https://orcid.org/0009-0003-9432-1445)
- Hira Javed (ORCID: https://orcid.org/0000-0002-4735-3917)
- Areeba
- Ghulam Shabir (ORCID: https://orcid.org/0000-0003-2690-0405)
- Mohamed I. A. Othman (ORCID: https://orcid.org/0000-0002-0405-8918)
- Atteeque Ahmed (ORCID: https://orcid.org/0000-0002-4022-4282)
- Madiha Irfan (ORCID: https://orcid.org/0000-0002-6364-5274)
- Sumera Zaib
- Mian Bilal Haider (ORCID: https://orcid.org/0009-0003-0631-7500)
Institutions
- Quaid-i-Azam University (PK)
- University of Central Punjab (PK)
- Khwaja Fareed University of Engineering and Information Technology (PK)
- King Khalid University (SA)
Publication Details
- Journal
- Future Medicinal Chemistry
- Published
- 2025-11-21
- DOI
- https://doi.org/10.1080/17568919.2025.2587571
- Citations
- 1
- Primary Topic
- Microbial Applications in Construction Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.80