利用分子相似性指数法构建酚酸类物质抑制铜绿微囊藻的剂量效应关系

Dose-effect of Phenolic Acids to Microcystis aeruginosa by Comparative Molecular Similarity Index Analysis

为揭示酚酸类化感物质对铜绿微囊藻的化感调控作用,研究了20种常见酚酸对铜绿微囊藻生长和繁殖的剂量效应,并运用比较分子相似性指数法(comparative molecular similarity index,CoMSIA)进行构效关系研究。结果发现,酚酸化合物对铜绿微囊藻化感抑制作用的半数效应浓度(EC 50)范围为4.90~194.59 mg·L^(-1);CoMSIA结果表明,运用静电场和H键供体场能较好解释该类化合物对铜绿微囊藻的化感抑制特征,减小苯环1位取代基的负电性、增加苯环3或4位取代基的H键供体性能,有利于提高酚酸类化合物的化感抑藻活性。

This study aimed to elucidate the allelopathic effects of phenolic acids to Microcystis aeruginosa by investigating the dose-effect of 20 phenolic acids on the growth and reproduction of M.aeruginosa.The phenolic acid structure-activity(of M.aeruginosa)relationship was studied by comparative molecular similarity index(CoMSIA).The results showed the half maximal effective concentration(EC 50)of phenolic acids to M.aeruginosa ranged from 4.90 mg·L^(-1)to 194.59 mg·L^(-1).The electrostatic field and H bond donor field could explain the inhibition characteristics effectively;it was beneficial to improve the inhibition activity of phenolic acids by reducing the electronegativity of benzene ring substituents at position one,or increasing the H bond donor properties of benzene ring substituents at positions three or four.