柚皮苷二氢查尔酮抗氧化活性的构效关系研究

采用DPPH自由基清除实验和Materials Studio 软件中的DmoL3程序对柚皮苷二氢查尔酮的DPPH自由基清除率、几何结构和性质（振动频率、反应活性及热力学性质）进行了理论研究，得到了分子的抗氧化活性数据、稳定几何构型、各原子上的电荷分布、热力学性质、Fukui指数和前线分子轨道参数，计算结果表明柚皮苷二氢查尔酮具有较高的反应活性，分子中酚羟基上的氧原子是影响其反应活性的主要部位，也是发生亲电反应的活性位点，表现出较强的抗氧化性，当柚皮苷二氢查尔酮浓度为0.3mg•mL-1时，DPPH自由基清除率达到86.49%。

Study on Quantitative Structure-Activity Relationship (QSAR) of Naringin Dihydrochalcone

Theoretical study of the geometric structure and properties, namely vibration frequency, reaction activity and thermodynamic properties, of naringin dihydrochalcone was conducted via the Dmol3 program in Materials Studio to obtain its stable geometrical configuration, charge distribution of each atom, and parameters describing thermodynamic properties, Fukui index and frontier molecular orbit. The calculation results indicated that naringin dihydrochalcone exhibits stronger reaction activity, further oxygen atoms in the molecular are the main part influencing its reaction activity and also active sites to take place electrophilic reaction.