TONG Yan, LI Xiao-fei, WANG Xian-ling. Interaction Between Cycloxygenase-2 and Main Active Chemical Components of Bupleuri Radix and Scutellariae Radix[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(15): 99-103.
DOI:
TONG Yan, LI Xiao-fei, WANG Xian-ling. Interaction Between Cycloxygenase-2 and Main Active Chemical Components of Bupleuri Radix and Scutellariae Radix[J]. Chinese journal of experimental traditional medical formulae, 2014, 20(15): 99-103. DOI: 10.13422/j.cnki.syfjx.2014150099.
Interaction Between Cycloxygenase-2 and Main Active Chemical Components of Bupleuri Radix and Scutellariae Radix
Objective: To investigate the antihepatitis activity of Bupleuri Radix and Scutellariae Radix in compatibility by the combination of docking and molecular dynamics simulation. Method: The cycloxygenase-2 (COX-2) plays an important role in alcoholic liver injury. In this study
four active chemical components of Bupleuri Radix and Scutellariae Radix
including baicalin
baicalein
saikosaponin A and saikosaponin D were docked with COX-2
respectively.Then structures of baicalin and baicalein complexed with COX-2 were used as the initial structure of molecular dynamics simulation and molecular mechanics-paison boltzmann surface area(MM-PBSA) calculation research. Result: It has been found that saikosaponin A and saikosaponin D in Bupleuri Radix have no binding capability with COX-2 and baicalein in Scutellariae Radix has the strongest binding capacity with COX-2. Conclusion: The results have shown that Scutellariae Radix plays a key role when Bupleuri Radix and Scutellariae Radix interact with COX-2 in compatibility.
Molecular Docking Study on Constituents of Radix Bupleuri and Radix Scutellare and Cycloxygenase
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