关键词: 5-LOX, 中药, 黄酮类化合物, 先导化合物

Abstract: Effect and mode of action of flavonoids compounds on 5-LOX were researched to screen new anticancer drugs derived from traditional Chinese medicines.The study adopts Discovery Studio 2017 R2 molecular docking and pharmacophore building module,combined with SPR molecular screening experiments and association network construction.The results showed that 11 of the 18 flavonoids derived from 17 Chinese medicines were able to bind to 5-LOX,and three ways and common features were found in molecular docking and pharmacophore construction studies:(1) B aromatic nucleus structure in some flavonoids,like Luteolin, etc.,interact with 5-LOX by forming an electrostatic center at the active site of amino acid ASP243;(2) A aromatic nucleus structure in some flavonoids,for example,Apigenin, etc.,bind to 5-LOX by forming hydrophobic bond with amino acid VAL520,and hydrogen bond with the amino acid ASP243;(3) Some flavonoids such as myricetin,interact with 5-LOX at the active site ASP243 by forming an electrostatic center without forming a hydrophobic bond because of its strong polarity.In addition,it was found that the active compounds targeting 5-LOX were related to the efficacy of Chinese herbal medicine,such as expelling damp,relieving jaundice,clearing away heat and toxic,hemostasis,as well as the properties of TCM such as bitterness and cold,and Family of Crassulaceae.In this study,flavonoids derived from Chinese herbal medicine interact with 5-LOX and their action modes were found,providing ideas and methods for the exploitation of new anti-tumor drugs acting on 5-LOX.