Back to Search
Start Over
Bisabolangelone, a gastric H+/K+-ATPase inhibitor: homology modeling and docking study
- Source :
- Medicinal Chemistry Research. 21:2476-2479
- Publication Year :
- 2011
- Publisher :
- Springer Science and Business Media LLC, 2011.
-
Abstract
- The homology model of human gastric H+/K+-ATPase has been produced based on the template provided by pig gastric H+/K+-ATPase (PDB code: 3IXZ). After molecular mechanics optimization, induced-fit docking simulation between gastric H+/K+-ATPase and bisabolangelone that has significantly inhibition activity of H+/K+-ATPase was performed. The results of ligand docking showed that the binding pocket involves the amino acid residues Asp101, Asp102, Tyr105, Leu106, Val296, Phe297, Met299, Ala300, Tyr764, Tyr767, Leu774, Gly777, Cys778, Ile779, Gln889, Tyr893, and Ile952. The hydrogen bonds are formed between bisabolangelone and the amino acid residues Cys778, Gln889, and Tyr893.
Details
- ISSN :
- 15548120 and 10542523
- Volume :
- 21
- Database :
- OpenAIRE
- Journal :
- Medicinal Chemistry Research
- Accession number :
- edsair.doi...........c0f43a8c748b67c39d8db65226763fae