射干活性成分对花生四烯酸代谢酶LTA4H的分子模拟研究

Molecular Simulation Studies of Active Ingredients in Belamcanda chinensis on One of the Arachidonic Acid Metabolizing Enzymes LTA4H

目的利用分子对接技术研究射干活性成分对花生四烯酸代谢酶活性的影响。方法采用AUTODOCK软件,以白三烯A4水解酶(LTA4H)为配体对射干中所含8种活性成分进行筛选研究。结果射干中8种活性成分与LTA4H分子对接结合自由能介于-7.85^-10.29kcal·mol^(-1),主要作用在以Glu296、Asp375、Arg563、Ser379等氨基酸残基组成的活性位点。结论射干中8种活性成分均能与LTA4H进行对接,其抗炎作用机制可能与抑制花生四烯酸5-LOX代谢通路有关。

OBJECTIVE To study the effects of active ingredients in Belamcanda chinensis on the arachidonic acid metabolizing enzymes bymolecular docking technology.METHODS With AUTODOCK software,eight active ingredients in Belamcanda chinensis were selected by using LTA4 H as the ligands.RESULTS The compositions of Belamcanda chinensis bind within LTA4H active site,with binding free energies between-7.85 and -10.29kcal·mol-（-1）,and interact with residues of Glu296,Asp375,Arg563 and ser379,etc.CONCLUSION The interactions between active ingredients in Belamcanda chinensis and the leukotriene A4 hydrolase can be successfully carried outmolecular docking.The mechanism of anti-inflammatory action of Belamcanda chinensis is related to the inhibition of the 5-lipoxygenase pathway of arachidonic acid metabolization.