Valdez Christopher M, Phelix Clyde F, Smith Mark A, Perry George, Santamaria Fidel
Biology Department, The University of Texas at San Antonio, One UTSA circle, San Antonio, TX 78249, USA.
Mol Biosyst. 2011 Jun;7(6):1891-901. doi: 10.1039/c0mb00282h. Epub 2011 Mar 30.
An important part of the challenge of building models of biochemical reactions is determining reaction rate constants that transform substrates into products. We present a method to derive enzymatic kinetic values from mRNA expression levels for modeling biological networks without requiring further tuning. The core metabolic reactions of cholesterol in the brain, particularly in the hippocampus, were simulated. To build the model the baseline mRNA expression levels of genes involved in cholesterol metabolism were obtained from the Allen Mouse Brain Atlas. The model is capable of replicating the trends of relative cholesterol levels in Alzheimer's and Huntington's diseases; and reliably simulated SLOS, desmosterolosis, and Dhcr14/Lbr knockout studies. A sensitivity analysis correctly uncovers the Hmgcr, Idi2 and Fdft1 sites that regulate cholesterol homeostasis. Overall, our model and methodology can be used to pinpoint key reactions, which, upon manipulation, may predict altered cholesterol levels and reveal insights into potential drug therapy targets under diseased conditions.
构建生化反应模型面临的一个重要挑战是确定将底物转化为产物的反应速率常数。我们提出了一种从mRNA表达水平推导酶动力学值的方法,用于对生物网络进行建模,而无需进一步调整。模拟了大脑中,尤其是海马体中胆固醇的核心代谢反应。为构建该模型,从艾伦小鼠脑图谱中获取了参与胆固醇代谢的基因的基线mRNA表达水平。该模型能够复制阿尔茨海默病和亨廷顿病中相对胆固醇水平的变化趋势;并可靠地模拟了Smith-Lemli-Opitz综合征、去甾醇血症和Dhcr14/Lbr基因敲除研究。敏感性分析正确地揭示了调节胆固醇稳态的Hmgcr、Idi2和Fdft1位点。总体而言,我们的模型和方法可用于确定关键反应,通过操纵这些反应,可能预测胆固醇水平的变化,并揭示疾病状态下潜在药物治疗靶点的见解。