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应用Cerius2软件中的遗传函数算法(GFA)和分子力场分析方法(MFA)对18个新型茉莉酸类化合物具有的对大麦和番茄的生物活性进行定量构效关系(QSAR)研究,所建模型都通过了显著性检验,交叉验证系数rC2V均大于0.810,表明模型都具有良好的预测可靠性。计算研究表明:分子的热力学性质(各种原子类型AlogP描述符)、空间结构状态(Jurs-RPSA参数)、电性描述符(Dipole-mag和HOMO)和结构描述符(Hond Acceptor)是影响活性的主要二维因素。用三维QSAR方法研究了茉莉酸类化合物与其受体有效相互作用时所需的理化特征,并进一步验证了二维QSAR模型的可靠性。该研究可为进一步了解茉莉酸类化合物在植物体内的信号传导机制和研制具有生态农药性质的茉莉酸类植物生长调节剂提供理论指导。
The quantitative structure-activity relationship (QSAR) of 18 new jasmonates with bioactivity of barley and tomato was studied by genetic algorithm (GFA) and molecular force field analysis (MFA) in Cerius2 software. The model All passed the significance test, the cross validation coefficient rC2V is greater than 0.810, indicating that the model has good predictive reliability. Computational studies show that the thermodynamic properties of the molecules (AlogP descriptors of various atomic types), the spatial structure state (Jurs-RPSA parameters), the electrical descriptors (Dipole-mag and HOMO) and the structure descriptors (Hond Acceptors) The main two-dimensional factor. The three-dimensional QSAR method was used to study the physical and chemical characteristics required for the effective interaction between jasmonates and their receptors, and further verified the reliability of the two-dimensional QSAR model. This study will provide theoretical guidance for further understanding of signal transduction mechanisms of jasmonic acids in plants and development of jasmonicum plant growth regulators with ecophysiological properties.