2-羟基-3-烷基-1,4-萘醌除草活性的QSAR研究

QSAR Study of 2-Hydroxy-3-alkyl-1,4-naphthoquinone's Herbicidal Action

利用量子化学程序计算了23个2-羟基-3-烷基-1,4-萘醌化合物的量子化学参数(如:最高占据轨道能级、最低空轨道能级、极化率、氧原子静电荷、偶极矩、生成热、水化能、脂水分配系数),并对化合物对光系统Ⅱ(PSⅡ)的抑制活性进行了定量结构-活性相关(Q SAR s)分析,其中生成热、水化能、脂水分配系数、极化度四个参数共同构建的多元二阶模型准确性最高(R=0.897,F=11.026).通过该模型可推测活性大小主要取决于它们从水相迁移到生物相的难易程度以及与生物体靶位发生色散作用(疏水作用)的能力.

Quantum chemical parameters of 2-hydroxy-3-alkyl-1,4-naphthoquinones were calculated using quantitative chemical programs, such as EHOMO, ELUMO, polarizability, electrostatic charge of O atom, dipole moment, heat of formation, hydration energy, ClgP. Then quantitative structure-activity relationship （QSAR） analysis was deal with between photosystem Ⅱ（PSⅡ）inhibition activity and these parameters. The multi variable quadratic model made up of heat of formation, hydration energy, ClgP, polarizability had the highest veracity （R=0. 897, F= 11. 026）. The model indicated that inhibition activity mostly lie on the extent of compounds transferring from water phase to biology phase and the ability of hydrophobic action with organism＇s target.