Li Jie, Sun Jin, He Zhong-Gui
School of Pharmacy, Shenyang Pharmaceutical University, Shenyang 110016, China.
Yao Xue Xue Bao. 2007 Jan;42(1):13-8.
Linear solvation energy relationships are of a great value in investigating quantitative structure-retention relationship and quantitative structure-activity relationship, and predicting chromatographic retention indices of drugs. Several quantitative relationships in different in vitro biomembrane-mimetic models between retention factors and molecular descriptors have been established successfully and used to clarify drug-membrane interaction mechanisms. Quantitative structure-activity relationships also have been established to predict drug intestinal absorption, permeation of skin and blood-brain barrier. This review focused on the significance and widely application of linear solvation energy relationships in quantitative assessment for mechanisms of partitioning and absorption of drugs. The discrepancy and limits of linear solvation energy relationships were also discussed, which gives us a better insight into investigation of partitioning and absorption of drugs.
线性溶剂化能关系在研究定量结构-保留关系和定量结构-活性关系以及预测药物的色谱保留指数方面具有重要价值。在不同的体外生物膜模拟模型中,保留因子与分子描述符之间的几种定量关系已成功建立,并用于阐明药物-膜相互作用机制。还建立了定量结构-活性关系来预测药物的肠道吸收、皮肤渗透和血脑屏障渗透。本综述重点关注线性溶剂化能关系在药物分配和吸收机制定量评估中的意义和广泛应用。还讨论了线性溶剂化能关系的差异和局限性,这有助于我们更好地理解药物分配和吸收的研究。