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Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation
Chemically unstable natural products are prone to show their reactivity in the procedures of extraction, purification, or identification and turn into contaminants as so-called “artifacts”. However, identification of artifacts requires considerable investments in technical equipment, time, and human...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7692644/ https://www.ncbi.nlm.nih.gov/pubmed/33121010 http://dx.doi.org/10.3390/biom10111486 |
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author | Xu, Tingjun Chen, Weiming Zhou, Junhong Dai, Jingfang Li, Yingyong Zhao, Yingli |
author_facet | Xu, Tingjun Chen, Weiming Zhou, Junhong Dai, Jingfang Li, Yingyong Zhao, Yingli |
author_sort | Xu, Tingjun |
collection | PubMed |
description | Chemically unstable natural products are prone to show their reactivity in the procedures of extraction, purification, or identification and turn into contaminants as so-called “artifacts”. However, identification of artifacts requires considerable investments in technical equipment, time, and human resources. For revealing these reactive natural products and their artifacts by computational approaches, we set up a virtual screening system to seek cases in a biochemical database. The screening system is based on deep learning models of predicting the two main classifications of conversion reactions from natural products to artifacts, namely solvolysis and oxidation. A set of result data was reviewed for checking validity of the screening system, and we screened out a batch of reactive natural products and their probable artifacts. This work provides some insights into the formations of natural product artifacts, and the result data may act as warnings regarding the improper handling of biological matrixes in multicomponent extraction. |
format | Online Article Text |
id | pubmed-7692644 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-76926442020-11-28 Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation Xu, Tingjun Chen, Weiming Zhou, Junhong Dai, Jingfang Li, Yingyong Zhao, Yingli Biomolecules Article Chemically unstable natural products are prone to show their reactivity in the procedures of extraction, purification, or identification and turn into contaminants as so-called “artifacts”. However, identification of artifacts requires considerable investments in technical equipment, time, and human resources. For revealing these reactive natural products and their artifacts by computational approaches, we set up a virtual screening system to seek cases in a biochemical database. The screening system is based on deep learning models of predicting the two main classifications of conversion reactions from natural products to artifacts, namely solvolysis and oxidation. A set of result data was reviewed for checking validity of the screening system, and we screened out a batch of reactive natural products and their probable artifacts. This work provides some insights into the formations of natural product artifacts, and the result data may act as warnings regarding the improper handling of biological matrixes in multicomponent extraction. MDPI 2020-10-27 /pmc/articles/PMC7692644/ /pubmed/33121010 http://dx.doi.org/10.3390/biom10111486 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Xu, Tingjun Chen, Weiming Zhou, Junhong Dai, Jingfang Li, Yingyong Zhao, Yingli Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation |
title | Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation |
title_full | Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation |
title_fullStr | Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation |
title_full_unstemmed | Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation |
title_short | Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation |
title_sort | virtual screening for reactive natural products and their probable artifacts of solvolysis and oxidation |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7692644/ https://www.ncbi.nlm.nih.gov/pubmed/33121010 http://dx.doi.org/10.3390/biom10111486 |
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