Redes Moleculares: Uma Análise Sobre Anotações E Descoberta De Novos Ativos

Abstract

MOLECULAR NETWORKS: AN ANALYSIS ON ANNOTATIONS AND DISCOVERY OF NEW ASSETS. To speed up the discovery of bioactive natural products (NP), chemists have sought advanced approaches in analytical and computational chemistry in attempt to organize and extract information from large data sets. In this sense, the molecular networks (MN) successfully organized enormous sets of mass spectrometry (MS) data together with samples metadata information in an intuitive visualization in the spectral similarity networks format. GNPS (Global Natural Products Social Molecular Networking), a free online platform for storing and processing MSn data, is a leading application of spectral matching with public databases aimed at the dereplication and discovery of new bioactive products through molecular networks. In this review, we address the concept of GNPS spectral similarity networks, as well as their complementary computational tools, benefits and limitations applied in NP studies associated with dereplication, chemical ecology, functional genetics and determination of biosynthetic pathways.

Chemical Composition of Leaves, Stem, and Roots of Peperomia pellucida (L.) Kunth

“…Considering the applicability of P. pellucida and the biological potential already reported in the literature, this research focuses on the metabolic diversity of different parts (leaves, stems, and roots) of this species, to contribute to the knowledge of the chemistry of this family and other species the genus. For this, the Feature-Based Molecular Networking (FBMN) tool was used to assist in the description of classes, subclasses, and some bioactive compounds, which were described for the first time in the leaves, stem, and root of P. pellucida , contributing to future studies, interpretations, and annotations of natural products with pharmacological potential [ 26 , 27 ].…”

Antinociceptive Effect of Dillenia indica (Linn.) Mediated by Opioid and Cannabinoid Systems: Pharmacological and Chemical Studies

“…Elution profile 0–5 min: 5–10 % B; 5–35 min: 10–16 % B; 35–65 min: 16–100 %; 65–70 min: 100–100 %; 70–75 min: 100–5 % and 75–80 min: 5 % −5 %. The Global Network of Natural Product Molecular Networking (GNPS) [22,23] was used for searching for different chemical substances as constituents in the samples. Data treatment and formation of the molecular network were done by converting the LC–MS/MS raw files to mzXML using MSConvert [24] software and submitting them to the GNPS.…”

“…Baker) used for sample preparation and analysis by HPLC were filtered and degassed. Purified water was used (18 [22,23] was used for searching for different chemical substances as constituents in the samples. Data treatment and formation of the molecular network were done by converting the LC-MS/MS raw files to mzXML using MSConvert [24] software and submitting them to the GNPS.…”

Prospecção química, avaliação biológica e uso de redes moleculares como ferramenta na busca por substâncias bioativas de microrganismos marinhos

“…A rede molecular facilita a identificação de padrões entre conjuntos amostrais, permitindo reconhecer classes metabólicas, substituintes e funções orgânicas em estruturas complexas de produtos naturais. Esta abordagem organizacional foi recentemente introduzida na descoberta de substâncias bioativas, estudos metabolômicos e na área médica (QUINN et al, 2017;PILON et al, 2021).…”

“…Posteriormente, esses dados devem ser transferidos para a plataforma, utilizando por exemplo, o pacote gratuito WinSCP. Segue-se então para a etapa de configuração de parâmetros para criação da rede molecular de acordo com a particularidade do estudo, instrumento, técnica e poder de resolução do equipamento (PILON et al, 2021). (WATROUS et al, 2012;ALLARD et al, 2016).…”