Pyrano[2,3-d]-pyrimidinedione Analogues Targeting Active Site of the H. Pylori Urease: Insights from Virtual Screening and ADMET Studies Insilico Studies of Pyrano[2,3-d]-pyrimidinedione Analogues
Iranian Journal of Pharmaceutical Sciences,
Vol. 21 No. 1 (2025),
21 January 2025
,
Page 401-409
https://doi.org/10.22037/ijps.v21i1.46925
Abstract
To develop the views and application profiles of pyrano[2,3-d]pyrimidinedione, attempts have been made to account for drug/ligand or receptor/protein interactions by categorizing the suitable active site against the crystal structure of plant urease from jack bean (Canavalia ensiformis). The interaction was evaluated using the delta G value as the scoring function. The molecule with the most excellent negative delta G value is considered to have higher binding efficiency to the protein. The ligands AH4, AH8, and AH1 were shown to possess favorable negative values, indicating that these molecules have a greater affinity for the receptor's active site. The present research article also represents the Insilco ADMET and moderate biological activity of pyrano[2,3-d]pyrimidinedione. Some of the analogues exhibit hepatotoxicity and mutagenicity, as well as hERG K+ channel blocking activity. AH1 and AH2 inhibit cytochrome CYP1A2, affecting the metabolism of numerous xenobiotics. The present research work is beneficial for chemists working in the field of medicinal chemistry.
- ADMET
- Molecular docking
- pyrano [2,3-d]-pyrimidinedione
- crystal structure of plant urease
How to Cite
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