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应用网络方法评估 Verongiida 天然产物的化学多样性、生物地理学和药物潜力。

Application of Networking Approaches to Assess the Chemical Diversity, Biogeography, and Pharmaceutical Potential of Verongiida Natural Products.

机构信息

School of Science (Applied Chemistry and Environmental Sciences), RMIT University, GPO Box 2476, Melbourne, VIC 3001, Australia.

Monash Biomedical Imaging, Monash University, Clayton, VIC 3168, Australia.

出版信息

Mar Drugs. 2021 Oct 18;19(10):582. doi: 10.3390/md19100582.

DOI:10.3390/md19100582
PMID:34677481
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8539549/
Abstract

This study provides a review of all isolated natural products (NPs) reported for sponges within the order Verongiida (1960 to May 2020) and includes a comprehensive compilation of their geographic and physico-chemical parameters. Physico-chemical parameters were used in this study to infer pharmacokinetic properties as well as the potential pharmaceutical potential of NPs from this order of marine sponge. In addition, a network analysis for the NPs produced by the Verongiida sponges was applied to systematically explore the chemical space relationships between taxonomy, secondary metabolite and drug score variables, allowing for the identification of differences and correlations within a dataset. The use of scaffold networks as well as bipartite relationship networks provided a platform to explore chemical diversity as well as the use of chemical similarity networks to link pharmacokinetic properties with structural similarity. This study paves the way for future applications of network analysis procedures in the field of natural products for any order or family.

摘要

本研究对 1960 年至 2020 年 5 月期间报道的属于 Verongiida 目（OrderVerongiida）的海绵中所有分离的天然产物（NPs）进行了综述，包括对其地理和物理化学参数的综合汇编。本研究中使用了物理化学参数来推断 NPs 的药代动力学性质以及该海洋海绵目中 NPs 的潜在药物潜力。此外，还对 Verongiida 海绵产生的 NPs 进行了网络分析，以系统地探索分类学、次生代谢物和药物评分变量之间的化学空间关系，从而确定数据集内的差异和相关性。支架网络和二分关系网络的使用为探索化学多样性提供了平台，并使用化学相似性网络将药代动力学性质与结构相似性联系起来。本研究为未来在任何目或科的天然产物领域应用网络分析程序铺平了道路。

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