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天然产物的SistematX网络门户:最新进展

The SistematX Web Portal of Natural Products: An Update.

作者信息

Costa Renan P O, Lucena Lucas F, Silva Lorena Mara A, Zocolo Guilherme Julião, Herrera-Acevedo Chonny, Scotti Luciana, Da-Costa Fernando Batista, Ionov Nikita, Poroikov Vladimir, Muratov Eugene N, Scotti Marcus T

机构信息

Laboratory of Cheminformatics, Instituto de Pesquisa em Fármacos e Medicamentos (IPeFarM), Universidade Federal da Paraíba, Campus I, Cidade Universitária, João Pessoa 58051-900, PB, Brazil.

Laboratório Multiusuário de Química de Produtos Naturais, Embrapa Agroindústria Tropical, Rua Doutora Sara Mesquita 2270, Planalto do Pici, Fortaleza 60511110, CE, Brazil.

出版信息

J Chem Inf Model. 2021 Jun 28;61(6):2516-2522. doi: 10.1021/acs.jcim.1c00083. Epub 2021 May 20.

Abstract

Natural products and their secondary metabolites are promising starting points for the development of drug prototypes and new drugs, as many current treatments for numerous diseases are directly or indirectly related to such compounds. State-of-the-art, curated, integrated, and frequently updated databases of secondary metabolites are thus highly relevant to drug discovery. The SistematX Web Portal, introduced in 2018, is undergoing development to address this need and documents crucial information about plant secondary metabolites, including the exact location of the species from which the compounds were isolated. SistematX also allows registered users to log in to the data management area and gain access to administrative pages. This study reports recent updates and modifications to the SistematX Web Portal, including a batch download option, the generation and visualization of H and C nuclear magnetic resonance spectra, and the calculation of physicochemical (drug-like and lead-like) properties and biological activity profiles. The SistematX Web Portal is freely available at http://sistematx.ufpb.br.

摘要

天然产物及其次生代谢产物是开发药物原型和新药的理想起点,因为目前许多疾病的治疗方法都直接或间接与此类化合物相关。因此,最先进的、经过整理的、集成的且经常更新的次生代谢产物数据库与药物发现高度相关。2018年推出的SistematX网络门户正在进行开发以满足这一需求,并记录有关植物次生代谢产物的关键信息,包括分离出这些化合物的物种的确切位置。SistematX还允许注册用户登录数据管理区域并访问管理页面。本研究报告了SistematX网络门户的最新更新和修改,包括批量下载选项、氢和碳核磁共振谱的生成与可视化,以及物理化学(类药物和类先导物)性质和生物活性谱的计算。SistematX网络门户可在http://sistematx.ufpb.br免费获取。

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