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Dihydropyrimidones: A ligands urease recognition study and mechanistic insight through in vitro and in silico approach
- Source :
- Medicinal Chemistry Research. 30:120-132
- Publication Year :
- 2020
- Publisher :
- Springer Science and Business Media LLC, 2020.
-
Abstract
- Scaffold varied dihydropyrimidone derivatives 1–20 were evaluated for their selective urease inhibitory kinetics potential. Compounds 1, 2, 3, 4, 5, 6, and 12 were found to be the most promising urease inhibitors and showed the inhibition (Ki values) within the range of 9.9 ± 0.5 to 18.3 ± 0.4 µM. Lineweaver–Burk plot, Dixon plot and their secondary replots confirm that all these molecules have followed competitive mode of inhibition. Docking arrangements (MOE) revealed that all the ligands bind in the active site and therefore compete with substrate urea. Molecular docking studies of all compounds have confirmed the binding interactions of various ligands with the amino acid residues as well as Ni atoms of active site. Furthermore, these compounds 1–20 were also tested for their cytotoxicity against human neutrophils and plants and were found to be non-toxic.
- Subjects :
- biology
Urease
010405 organic chemistry
Chemistry
Stereochemistry
In silico
Organic Chemistry
Active site
01 natural sciences
In vitro
0104 chemical sciences
010404 medicinal & biomolecular chemistry
chemistry.chemical_compound
Docking (molecular)
biology.protein
Urea
Bioorganic chemistry
General Pharmacology, Toxicology and Pharmaceutics
Cytotoxicity
Subjects
Details
- ISSN :
- 15548120 and 10542523
- Volume :
- 30
- Database :
- OpenAIRE
- Journal :
- Medicinal Chemistry Research
- Accession number :
- edsair.doi...........2f247eb9e3fb6a759083c120a9ca981e