Detailed docking of "phospholipid" biological metabolizing pathway.
10.11817/j.issn.1672-7347.2014.06.001
- Author:
Zhiyin WU
1
,
2
;
Zhenming LIU
Author Information
1. Center for Theoretical Biology, Peking University, Beijing 100871
2. Institute of Medicinal Plant Development, Chinese Academy of Medical Sciences-Peking Union Medical College, Beijing 100094, China.
- Publication Type:Journal Article
- MeSH:
Ligands;
Molecular Docking Simulation;
Phospholipids;
metabolism;
Proteins;
chemistry
- From:
Journal of Central South University(Medical Sciences)
2014;39(6):541-551
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVE:To construct protein functional network according to the physiological process in vivo and functionally based distinct families, to understand biological functions, and to make wise decisions.
METHODS:We described here a very effective strategy combining with multiple-docking and protein-ligand binding-affinity fingerprint method to generate bio-functional network and pathway and reveal the protein "unknown" functions and their relationship.
RESULTS:Totally 27 sets of proteins and 28 bio-active molecules were used to reconstruct the possible phospholipids metabolic network by computational simulation strategy. The protein-ligand network reconstruction and pathway based drug design showed that the direct interaction investigation might be effective in complex biological system study.
CONCLUSION:Even for weak and moderate interactions in the real biology system, the relationship between each other can be achieved by fingerprint analysis based on multiple-docking data. The results of these calculations give valuable insight into the pathway and the function relationship among these proteins. This method can be a very useful tool for protein classification, target selection, and inhibitor design.
