Pal Adittya
Institut for Matematik og Datalogi, Syddansk Universitet, Campusvej 55, 5230, Odense, Denmark.
J Comput Aided Mol Des. 2025 Jun 16;39(1):32. doi: 10.1007/s10822-025-00604-5.
Designing reaction pathways that maximize the production of a target compound in a given metabolic network is a fundamental problem in systems biology. In this study, we systematically explore the non-oxidative glycolysis metabolic network, guided by the principle that reactions with negative Gibbs free energy differences are thermodynamically favored. We enumerate alternative pathways that implement the net non-oxidative glycolysis reaction, categorized by their length. Our analysis reveals several alternative thermodynamically favorable pathways beyond the experimentally reported ones. Additionally, we identify molecules within the network, such as 3-hydroxypropionic acid, that may have significant potential for further investigation.
在给定的代谢网络中设计能使目标化合物产量最大化的反应途径是系统生物学中的一个基本问题。在本研究中，我们以吉布斯自由能差为负的反应在热力学上更有利这一原理为指导，系统地探索了非氧化糖酵解代谢网络。我们列举了实现净非氧化糖酵解反应的替代途径，并按其长度进行分类。我们的分析揭示了一些实验报道之外的替代热力学有利途径。此外，我们还识别出网络中的一些分子，如3-羟基丙酸，它们可能具有很大的进一步研究潜力。
