Animal Husbandry and Feed Science ›› 2015, Vol. 36 ›› Issue (8): 19-19.doi: 10.12160/j.issn.1672-5190.2015.08.006

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Simulation and Prediction of Material Foundation of Coptis chinensis Franch. for Clearing Away Heat and Toxic Material Based on Molecular Docking Technology

CHEN Shu-yan, CHENG Shi-qi, MA Shi-tang (Food and Drug College,Anhui Science and Technology University, Fengyang 233100, China)   

  • Online:2015-08-20 Published:2015-08-20

Abstract: [ Objective ] To apply molecular docking technology to virtually screen the active molecules, and to explore the effective substances of Coptis chinensis Franch. and the target of leukotriene A4 hydrolase (LTA4H). [ Methods ] The database of active components of Coptis ehirtensis Franch. was established by using Schrodinger Maestro 8.5 software, and the active site of LTA4H was established by using the inhibitor KEL against protein LTA4H as ligands. Molecular docking was performed to screen the active components in Coptis ehinensis Franeh.. [Results] When the Coptis chirtensis Franch. built-in ligand kelatorphan (-4.071) was set as the threshold, the Docking Score of molecular docking of fourteen kinds of component with LTA4H were above the threshold. Various active components of Coptis chinensis Franch. can function in the active site of Lys565, Gly268, Gly269, Arg563, Tyr378 and Tyr267 amino acid residues. [Conclusions]Active components in Coptis chinensis Franch. and LTA4H could successfully achieve the molecular docking. The docking site information might be helpful for the understanding of mechanism underlying the compounds inhibit LTA4H.

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