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目的建立黄酮类化合物对大鼠心肌细胞抗凋亡率的定量构效关系模型,探讨其抗凋亡作用的微观机制。方法采用半经验量子化学计算法MOPAC-AM1计算黄酮类化合物的量化参数,运用最佳变量子集回归及人工神经网络BP算法建立黄酮类化合物抗凋亡率的QSAR模型。结果最佳二元线性回归模型的交叉验证系数(r2CV)为0.707,非交叉验证的相关系数(r)为0.928;相应BP-QSAR模型的r为0.996,估计标准误差(S)为0.013。结论羟基指数(L)与碳电荷(QC)揭示了影响黄酮类化合物抗凋亡率的本质因素;其中,A、C环上羟基对自由基的链传递起主要阻断作用。
Objective To establish a quantitative structure-activity relationship model of anti-apoptotic rate of rat cardiomyocytes with flavonoids and to explore the micro-mechanism of its anti-apoptotic effect. Methods Quantitative parameters of flavonoids were calculated by semiempirical quantum chemistry method MOPAC-AM1. QSAR model of anti-apoptotic rate of flavonoids was established by regression of best variable and BP algorithm of artificial neural network. Results The best binary linear regression model had a cross-validation coefficient (r2CV) of 0.707 and a non-cross-validation correlation coefficient of 0.928. The corresponding BP-QSAR model had a r of 0.996 and an estimated standard error of 0.013. Conclusions The hydroxyl index (L) and carbon charge (QC) revealed the essential factors that affect the anti-apoptotic rate of flavonoids. The hydroxyl groups on A and C rings mainly blocked the free radical chain transfer.