Identifying and Filling the Chemobiological Gaps of Gut Microbial Metabolites,Journal of Chemical Information and Modeling

当前位置： X-MOL 学术 › J. Chem. Inf. Model. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Identifying and Filling the Chemobiological Gaps of Gut Microbial Metabolites
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2024-08-21 , DOI: 10.1021/acs.jcim.4c00903
Cristian Orgaz ₁ , Andrés Sánchez-Ruiz ₁ , Gonzalo Colmenarejo ₁

Affiliation

Human gut microbial metabolites are currently undergoing much research due to their involvement in multiple biological processes that are important for health, including immunity, metabolism, nutrition, and the nervous system. Metabolites exert their effect through interaction with host and bacterial proteins, suggesting the use of “metabolite-mimetic” molecules as drugs and nutraceutics. In the present work, we retrieve and analyze the full set of published interactions of these compounds with human and microbiome-relevant proteins and find patterns in their structure, chemical class, target class, and biological origins. In addition, we use virtual screening to expand (more than 4-fold) the interactions, validate them with retrospective analyses, and use bioinformatic tools to prioritize them based on biological relevance. In this way, we fill many of the chemobiological gaps observed in the published data. By providing these interactions, we expect to speed up the full clarification of the chemobiological space of these compounds by suggesting many reliable predictions for fast, focused experimental testing.

中文翻译：

识别并填补肠道微生物代谢物的化学生物学空白

人类肠道微生物代谢物目前正在进行大量研究，因为它们参与对健康重要的多种生物过程，包括免疫、新陈代谢、营养和神经系统。代谢物通过与宿主和细菌蛋白质相互作用发挥作用，这表明可以使用“代谢物模拟”分子作为药物和营养保健品。在目前的工作中，我们检索并分析了这些化合物与人类和微生物组相关蛋白质的全套已发表的相互作用，并找到了它们的结构、化学类别、目标类别和生物起源的模式。此外，我们使用虚拟筛选来扩展（超过 4 倍）相互作用，通过回顾性分析对其进行验证，并使用生物信息学工具根据生物学相关性对它们进行优先级排序。通过这种方式，我们填补了已发表数据中观察到的许多化学生物学空白。通过提供这些相互作用，我们希望通过为快速、集中的实验测试提出许多可靠的预测，来加速这些化合物的化学生物学空间的全面澄清。

更新日期：2024-08-21

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南