Chemotaxonomy of three genera of the annonaceae family using self-organizing maps and 13C NMR data of diterpenes

Scotti, Luciana; Tavares, Josean Fechine; Silva, Marcelo Sobral da; Falcão, Emanuela Viana; Silva, Luana de Morais e; Soares, Gabriela Cristina da Silva

doi:10.1590/s0100-40422012001100008

Cited by 6 publications

(5 citation statements)

References 28 publications

(35 reference statements)

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“…These compounds are formed by two main precursors are isopentenyl pyrophosphate (IPP) and dimethylallyl pyrophosphate (DMAPP) and are sub-classified by their structure: as monoterpenes (C10), sesquiterpenes (C15), diterpenes (C20), triterpenes (C30), tetraterpenes (C40), and polyterpenes. Despite the diversity of classes, plenty of compounds and several beneficial effects attributed to these natural products [ 102 , 103 ], including against AD [ 104 - 108 ], but little is done in rational planning.…”

Section: Natural Products and Derivatives Analyzed Through ...mentioning

confidence: 99%

Computer Aided Drug Design Methodologies with Natural Products in the Drug Research Against Alzheimer’s Disease

Sousa

Scotti

Moura

et al. 2022

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: Natural products are compounds isolated from plants that provide a variety of lead structures for the development of new drugs by the pharmaceutical industry. The interest in these substances increases because of their beneficial effects on human health. Alzheimer's disease (AD ) affects occur in about 80% of individuals aged 65 years. AD is the most common cause of dementia in elderly people, is characterized by progressive neurodegenerative alterations, as decrease of cholinergic impulse, increased toxic effects caused by reactive oxygen species and the inflammatory process that the amyloid plaque participates. In silico studies is relevant in the process of drug discovery; through technological advances in the areas of structural characterization of molecules, computational science and molecular biology have contributed to the planning of new drugs used against neurodegenerative diseases. Considering the social impairment caused by increased incidence of disease and that there is no chemotherapy treatment effective against the AD; several compounds are studied. In the researches for effective neuroprotectants as potential treatments for Alzheimer's disease, natural products that have been extensively studied in various AD models. This study aims to carry out a literature review with articles that address the In silico studies of natural products aimed at potential drugs against alzheimer's disease (AD) in the period from 2015 to 2021.

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Section: Natural Products and Derivatives Analyzed Through ...mentioning

confidence: 99%

Computer Aided Drug Design Methodologies with Natural Products in the Drug Research Against Alzheimer’s Disease

Sousa

Scotti

Moura

et al. 2022

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“…28 A utilização de bancos de dados de produtos naturais mais robustos, como o do NuBBE, 29 permitirá investigar sistemas ainda mais complexos utilizando ferramentas mais avançadas com resultados que possibilitarão entender o padrão químico de algumas famílias de plantas e servir de suporte para a bioprospecção de metabólitos secundários. 30 Ferramentas computacionais, como o NuBBE database, 29 o AsterDB e o SistematX foram desenvolvidos por pesquisadores brasileiros. Todavia, no Brasil as iniciativas conjuntas de pesquisa colaborativa em química de produtos naturais, síntese orgânica e química medicinal é ainda limitada, sendo muito importante que se promova a interação entre pesquisadores de diferentes especialidades para a exploração racional da biodiversidade brasileira na busca de novos modelos de fármacos.…”

Section: Química De Pn No Brasil Aliada à Química De Síntese E Químicunclassified

A Química de Produtos Naturais do Brasil no Século XXI

Berlinck¹,

Borges²,

Scotti³

et al. 2017

Quim. Nova

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THE CHEMISTRY OF NATURAL PRODUCTS IN BRAZIL IN THE XXI CENTURY.The chemistry of natural products in Brazil has experienced a rapid development during the 21st century, with a diversification of lines of research, methodological approaches, exploration of diverse natural sources for the isolation of secondary metabolites and establishment of several multidisciplinary initiatives. These topics are critically discussed, evidencing achievements and new challenges to be faced for the future of Brazilian natural products chemistry.Keywords: natural products chemistry, challenges and perspectives INTRODUÇÃOA química de produtos naturais é a sub-área mais antiga da química orgânica.1,2 Tendo parte de seus aspectos formais estabelecidos já nos tempos da alquimia, é natural que seja bem consolidada e reconhecida. Com um desenvolvimento relativamente lento até os anos 1960, experimentou seu primeiro apogeu com o advento das ferramentas de análise espectroscópica.3 O desenvolvimento recente de técnicas hifenadas permitiu obter um amplo conhecimento sobre o metabolismo secundário dos organismos vivos.4 O surgimento das ferramentas de biologia molecular entre o fim dos anos 1980 e início dos anos 1990 permitiu desvendar o universo de regulação genética e do maquinário enzimático envolvidos na biossíntese e expressão do metabolismo secundário.5 Por conseguinte, a combinação da utilização de técnicas hifenadas e de ferramentas de biologia molecular possibilitou a investigação do sistema bioquímico de qualquer sistema biológico, seja microbiano, vegetal ou animal. Atualmente a química de produtos naturais vive seu segundo apogeu, de maneira tão extensa e intensa que esta ciência praticamente teve que ser "desmembrada" em tópicos como química biológica, biologia química e química bio-orgânica, para além de suas especialidades mais reconhecidas, a fitoquímica e a farmacognosia. Diversas abordagens são utilizadas na pesquisa em química de produtos naturais, em decorrência de sua extensão e longa história de desenvolvimento, que caracterizam esta ciência de ampla interdisciplinaridade.Duas revisões críticas publicadas em Química Nova analisam a importância histórica e cultural da química de produtos naturais. 6,7 A importância dos produtos naturais hoje na sociedade moderna é indiscutível. Em sua última revisão sobre produtos naturais utilizados como fármacos, Newman e Cragg indicam que a maioria dos medicamentos atualmente utilizados são produtos naturais ou derivados de produtos naturais. 8 Mesmo o Prêmio Nobel de Medicina de 2015 ter destacado a importância da química de produtos naturais no século XXI, vale mencionar que diversos outros Prêmios Nobel foram concedidos a pesquisadores atuantes direta ou indiretamente na química de produtos naturais,

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“…ANNs are defined as a mathematical model inspired by the neural structure of intelligent organisms, in which several nodes, called neurons, are interconnected in a network-like structure [25,26]. In the process of identifying and classifying patterns, the commonly used ANNs’ unsupervised architecture is the self-organizing map (SOM).…”

Section: Introductionmentioning

confidence: 99%

“…This is an unsupervised method capable of providing multivariate data maps in a two-dimensional (2-D) grid. It results in the clustering of similar patterns next to each other and has been used successfully in different studies that use database chemistry, including chemotaxonomic studies [25,26,27,28,29,30,31].…”

Section: Introductionmentioning

confidence: 99%

Computer-Aided Chemotaxonomy and Bioprospecting Study of Diterpenes of the Lamiaceae Family

et al. 2019

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Lamiaceae is one of the largest families of angiosperms and is classified into 12 subfamilies that are composed of 295 genera and 7775 species. It presents a variety of secondary metabolites such as diterpenes that are commonly found in their species, and some of them are known to be chemotaxonomic markers. The aim of this work was to construct a database of diterpenes and to use it to perform a chemotaxonomic analysis among the subfamilies of Lamiaceae, using molecular descriptors and self-organizing maps (SOMs). The 4115 different diterpenes corresponding to 6386 botanical occurrences, which are distributed in eight subfamilies, 66 genera, 639 different species and 4880 geographical locations, were added to SistematX. Molecular descriptors of diterpenes and their respective botanical occurrences were used to generate the SOMs. In all obtained maps, a match rate higher than 80% was observed, demonstrating a separation of the Lamiaceae subfamilies, corroborating with the morphological and molecular data proposed by Li et al. Therefore, through this chemotaxonomic study, we can predict the localization of a diterpene in a subfamily and assist in the search for secondary metabolites with specific structural characteristics, such as compounds with potential biological activity.

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Chemotaxonomy of three genera of the annonaceae family using self-organizing maps and 13C NMR data of diterpenes

Cited by 6 publications

References 28 publications

Computer Aided Drug Design Methodologies with Natural Products in the Drug Research Against Alzheimer’s Disease

Computer Aided Drug Design Methodologies with Natural Products in the Drug Research Against Alzheimer’s Disease

A Química de Produtos Naturais do Brasil no Século XXI

Computer-Aided Chemotaxonomy and Bioprospecting Study of Diterpenes of the Lamiaceae Family

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