Kuchekar B S, Pore Y V
Department of Pharmaceutical Chemistry, Government College of Pharmacy, Karad, Maharashtra, India.
Drug Discov Ther. 2010 Jun;4(3):168-74.
Three dimensional quantitative structure activity relationship (3D QSAR) investigations were carried out on a series of 5-cyano-N1,6-disubstituted 2-thiouracil derivatives for their locomotor activity. The structures of all compounds were built on a workspace of VlifeMDS3.5 molecular modeling software and 3D QSAR models were generated by applying a partial least square (PLS) linear regression analysis coupled with a stepwise variable selection method. Both derived models were found to be statistically significant in terms of regression and internal and external predictive ability (r(2) = 0.9414 and 0.8511, q(2) = 0.8582 and 0.6222, pred_r(2) = 0.5142 and 0.7917). The QSAR models indicated that both electrostatic and steric interaction energies were contributing significantly to locomotor activity of thiouracil derivatives.
对一系列5-氰基-N1,6-二取代的2-硫脲嘧啶衍生物的运动活性进行了三维定量构效关系（3D QSAR）研究。所有化合物的结构均基于VlifeMDS3.5分子建模软件的工作区构建，并通过应用偏最小二乘（PLS）线性回归分析结合逐步变量选择方法生成3D QSAR模型。发现两个推导模型在回归以及内部和外部预测能力方面均具有统计学意义（r(2) = 0.9414和0.8511，q(2) = 0.8582和0.6222，pred_r(2) = 0.5142和0.7917）。QSAR模型表明，静电和空间相互作用能均对硫脲嘧啶衍生物的运动活性有显著贡献。
