PeruNPDB: the Peruvian Natural Products Database for in silico drug screening

Since the number of drugs based on natural products (NPs) represents a large source of novel pharmacological entities, NPs have acquired significance in drug discovery. Peru is considered a megadiverse country with many endemic species of plants, terrestrial, and marine animals, and microorganisms....

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Autores principales: Barazorda-Ccahuana, Haruna L., Ranilla, Lena Gálvez, Candia-Puma, Mayron Antonio, Cárcamo-Rodriguez, Eymi Gladys, Centeno-Lopez, Angela Emperatriz, Davila-Del-Carpio, Gonzalo, Medina-Franco, José L., Chávez-Fumagalli, Miguel Angel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
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Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10170056/
https://www.ncbi.nlm.nih.gov/pubmed/37165197
http://dx.doi.org/10.1038/s41598-023-34729-0
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author Barazorda-Ccahuana, Haruna L.
Ranilla, Lena Gálvez
Candia-Puma, Mayron Antonio
Cárcamo-Rodriguez, Eymi Gladys
Centeno-Lopez, Angela Emperatriz
Davila-Del-Carpio, Gonzalo
Medina-Franco, José L.
Chávez-Fumagalli, Miguel Angel
author_facet Barazorda-Ccahuana, Haruna L.
Ranilla, Lena Gálvez
Candia-Puma, Mayron Antonio
Cárcamo-Rodriguez, Eymi Gladys
Centeno-Lopez, Angela Emperatriz
Davila-Del-Carpio, Gonzalo
Medina-Franco, José L.
Chávez-Fumagalli, Miguel Angel
author_sort Barazorda-Ccahuana, Haruna L.
collection PubMed
description Since the number of drugs based on natural products (NPs) represents a large source of novel pharmacological entities, NPs have acquired significance in drug discovery. Peru is considered a megadiverse country with many endemic species of plants, terrestrial, and marine animals, and microorganisms. NPs databases have a major impact on drug discovery development. For this reason, several countries such as Mexico, Brazil, India, and China have initiatives to assemble and maintain NPs databases that are representative of their diversity and ethnopharmacological usage. We describe the assembly, curation, and chemoinformatic evaluation of the content and coverage in chemical space, as well as the physicochemical attributes and chemical diversity of the initial version of the Peruvian Natural Products Database (PeruNPDB), which contains 280 natural products. Access to PeruNPDB is available for free (https://perunpdb.com.pe/). The PeruNPDB’s collection is intended to be used in a variety of tasks, such as virtual screening campaigns against various disease targets or biological endpoints. This emphasizes the significance of biodiversity protection both directly and indirectly on human health.
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spelling pubmed-101700562023-05-11 PeruNPDB: the Peruvian Natural Products Database for in silico drug screening Barazorda-Ccahuana, Haruna L. Ranilla, Lena Gálvez Candia-Puma, Mayron Antonio Cárcamo-Rodriguez, Eymi Gladys Centeno-Lopez, Angela Emperatriz Davila-Del-Carpio, Gonzalo Medina-Franco, José L. Chávez-Fumagalli, Miguel Angel Sci Rep Article Since the number of drugs based on natural products (NPs) represents a large source of novel pharmacological entities, NPs have acquired significance in drug discovery. Peru is considered a megadiverse country with many endemic species of plants, terrestrial, and marine animals, and microorganisms. NPs databases have a major impact on drug discovery development. For this reason, several countries such as Mexico, Brazil, India, and China have initiatives to assemble and maintain NPs databases that are representative of their diversity and ethnopharmacological usage. We describe the assembly, curation, and chemoinformatic evaluation of the content and coverage in chemical space, as well as the physicochemical attributes and chemical diversity of the initial version of the Peruvian Natural Products Database (PeruNPDB), which contains 280 natural products. Access to PeruNPDB is available for free (https://perunpdb.com.pe/). The PeruNPDB’s collection is intended to be used in a variety of tasks, such as virtual screening campaigns against various disease targets or biological endpoints. This emphasizes the significance of biodiversity protection both directly and indirectly on human health. Nature Publishing Group UK 2023-05-10 /pmc/articles/PMC10170056/ /pubmed/37165197 http://dx.doi.org/10.1038/s41598-023-34729-0 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Barazorda-Ccahuana, Haruna L.
Ranilla, Lena Gálvez
Candia-Puma, Mayron Antonio
Cárcamo-Rodriguez, Eymi Gladys
Centeno-Lopez, Angela Emperatriz
Davila-Del-Carpio, Gonzalo
Medina-Franco, José L.
Chávez-Fumagalli, Miguel Angel
PeruNPDB: the Peruvian Natural Products Database for in silico drug screening
title PeruNPDB: the Peruvian Natural Products Database for in silico drug screening
title_full PeruNPDB: the Peruvian Natural Products Database for in silico drug screening
title_fullStr PeruNPDB: the Peruvian Natural Products Database for in silico drug screening
title_full_unstemmed PeruNPDB: the Peruvian Natural Products Database for in silico drug screening
title_short PeruNPDB: the Peruvian Natural Products Database for in silico drug screening
title_sort perunpdb: the peruvian natural products database for in silico drug screening
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10170056/
https://www.ncbi.nlm.nih.gov/pubmed/37165197
http://dx.doi.org/10.1038/s41598-023-34729-0
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