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系统描述天然产物(NPs)的成分变化:提高高价值 NPs 的产量和发现新疗法。

Systematic Description of the Content Variation of Natural Products (NPs): To Prompt the Yield of High-Value NPs and the Discovery of New Therapeutics.

机构信息

Key Laboratory of Elemene Class Anti-Cancer Chinese Medicines, School of Pharmacy, Hangzhou Normal University, Hangzhou 311121, China.

The Second Affiliated Hospital, Zhejiang University School of Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.

出版信息

J Chem Inf Model. 2023 Mar 13;63(5):1615-1625. doi: 10.1021/acs.jcim.2c01459. Epub 2023 Feb 16.

DOI:10.1021/acs.jcim.2c01459
PMID:36795011
Abstract

Natural products (NPs) have long been associated with human production and play a key role in the survival of species. Significant variations in NP content may severely affect the "return on investment" of NP-based industries and render ecological systems vulnerable. Thus, it is crucial to construct a platform that relates variations in NP content to their corresponding mechanisms. In this study, a publicly accessible online platform, NPcVar (http://npcvar.idrblab.net/), was developed, which systematically described the variations of NP contents and their corresponding mechanisms. The platform comprises 2201 NPs and 694 biological resources, including plants, bacteria, and fungi, curated using 126 diverse factors with 26,425 records. Each record contains information about the species, NP, and factors involved, as well as NP content data, parts of the plant that produce NPs, the location of the experiment, and reference information. All factors were manually curated and categorized into 42 classes which belong to four mechanisms (molecular regulation, species factor, environmental condition, and combined factor). Additionally, the cross-links of species and NP to well-established databases and the visualization of NP content under various experimental conditions were provided. In conclusion, NPcVar is a valuable resource for understanding the relationship between species, factors, and NP contents and is anticipated to serve as a promising tool for improving the yield of high-value NPs and facilitating the development of new therapeutics.

摘要

天然产物(NPs)长期以来一直与人类生产相关,并在物种生存中发挥着关键作用。NP 含量的显著变化可能会严重影响基于 NP 的产业的“投资回报”,并使生态系统变得脆弱。因此,构建一个将 NP 含量变化与其相应机制联系起来的平台至关重要。在这项研究中,开发了一个公开可用的在线平台 NPcVar(http://npcvar.idrblab.net/),该平台系统地描述了 NP 含量的变化及其相应的机制。该平台包含 2201 种 NPs 和 694 种生物资源,包括植物、细菌和真菌,使用 126 种不同的因素进行了策展,共有 26425 条记录。每条记录都包含有关物种、NP 和参与因素的信息,以及 NP 含量数据、产生 NP 的植物部分、实验地点和参考信息。所有因素均经过人工策展,并分为 42 类,属于四种机制(分子调节、物种因素、环境条件和综合因素)。此外,还提供了物种和 NP 与成熟数据库的交叉链接,以及各种实验条件下 NP 含量的可视化。总之,NPcVar 是了解物种、因素和 NP 含量之间关系的有价值的资源,预计将成为提高高价值 NPs 产量和促进新疗法开发的有前途的工具。

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