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.)
Bioactive Natural Products Identification Using Automation of Molecular Networking Software
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-08-10 , DOI: 10.1021/acs.jcim.2c00307
Swati Baskiyar 1 , Chang Ren 2 , Kabre L Heck 1 , Audrey M Hall 1 , Muhammad Gulfam 2 , Sadaira Packer 2 , Cheryl D Seals 2 , Angela I Calderón 1
Affiliation  

Secondary metabolites from natural sources are promising starting points for discovering and developing drug prototypes and new drugs, as many current treatments for numerous diseases are directly or indirectly related to such compounds. Recent advances in bioinformatics tools and molecular networking methods have made it possible to identify novel bioactive compounds. In this study, a workflow combining network-based methods for identifying bioactive compounds found in natural products was streamlined by innovating an automated bioinformatics software. The workflow relies on Global Natural Product Social Molecular Networking (GNPS), a web-based mass spectrometry ecosystem that aims to be an open-access knowledge base for community-wide organization and sharing of raw, processed, or annotated fragmentation mass spectrometry data. By combining computational tools including MZmine2, GNPS, and Cytoscape, the integrated dashboard quickly creates bioactive molecular networks with minimal user intervention and reduces the processing time of the original workflow by over 80%. This newly automated workflow quickens the process of discovering bioactive compounds from natural products. This study uses extracts from Psidium guajava leaves to demonstrate the application of our automated software.

中文翻译:

使用分子网络软件自动化进行生物活性天然产物鉴定

来自天然来源的次级代谢物是发现和开发药物原型和新药的有前途的起点,因为目前许多疾病的许多治疗方法都直接或间接与此类化合物有关。生物信息学工具和分子网络方法的最新进展使鉴定新型生物活性化合物成为可能。在这项研究中,通过创新自动化生物信息学软件,简化了结合基于网络的方法来识别天然产物中发现的生物活性化合物的工作流程。该工作流程依赖于全球天然产物社会分子网络 (GNPS),这是一个基于网络的质谱生态系统,旨在成为社区范围内组织和共享原始、处理或注释碎片质谱数据的开放获取知识库。通过结合包括 MZmine2、GNPS 和 Cytoscape 在内的计算工具,集成仪表板可以在最少的用户干预下快速创建生物活性分子网络,并将原始工作流程的处理时间减少 80% 以上。这种新的自动化工作流程加快了从天然产品中发现生物活性化合物的过程。本研究使用摘自Psidium guajava离开以演示我们自动化软件的应用。
更新日期:2022-08-10
down
wechat
bug