Natural Products Repository of Costa Rica (NAPRORE-CR): An Open-Access Database.
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| Název: | Natural Products Repository of Costa Rica (NAPRORE-CR): An Open-Access Database. |
|---|---|
| Autoři: | Acuña-Jiménez DA; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, México., Rodríguez-Zúñiga J; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José 11501, Costa Rica., Gutiérrez-Ramírez D; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José 11501, Costa Rica., Quesada-Grosso R; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José 11501, Costa Rica., Conejo-López V; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José 11501, Costa Rica., Arce-Villalobos K; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José 11501, Costa Rica., Zamora WJ; CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San José 11501, Costa Rica.; Laboratory of Computational Toxicology and Biological Testing Laboratory (LEBi), University of Costa Rica, San Pedro, San José 11501, Costa Rica.; Advanced Computing Lab (CNCA), National High Technology Center (CeNAT), Pavas, San José 11501, Costa Rica., Medina-Franco JL; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Avenida Universidad 3000, Mexico City 04510, México. |
| Zdroj: | Journal of chemical information and modeling [J Chem Inf Model] 2025 Oct 13; Vol. 65 (19), pp. 10269-10288. Date of Electronic Publication: 2025 Sep 18. |
| Způsob vydávání: | Journal Article |
| Jazyk: | English |
| Informace o časopise: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE |
| Imprint Name(s): | Original Publication: Washington, D.C. : American Chemical Society, c2005- |
| Výrazy ze slovníku MeSH: | Biological Products*/chemistry , Access to Information* , Databases, Factual*, Costa Rica ; Drug Discovery |
| Abstrakt: | Natural products are outstanding sources of bioactive compounds with potential applications not only in drug discovery, but also in the cosmetic industry and natural pesticides. Costa Rica is among the most biologically diverse countries in terms of the number of known species per unit of area, even above conventionally considered megadiverse countries. In this work, we introduce the Natural Products Repository of Costa Rica (NAPRORE-CR), the first dedicated database that compiles structural representations and predicted properties of natural products found and/or characterized in Costa Rica. The first version of this collection comprises 1161 compounds, annotated with structural classifications, calculated structural and physicochemical properties (MW, HBD, HBA, RB, AlogP, and TPSA), and complex descriptors (SA score, QED, nSPS). The diversity and chemical space coverage of compounds in NAPRORE-CR were compared to drugs, pesticides, and cosmetics. Through the analysis and visualization of chemical space coverage and diversity, it was found that NAPRORE-CR has a property profile compatible with applications in all three fields and that its compounds are structurally similar to those of approved drugs and natural pesticides. Cross-referencing NAPRORE-CR with PubChem and ChEMBL, combined with activity predictions, facilitated the identification of both known applications of the included compounds and potential new areas of study. In favor of open science and FAIR principles for data sharing, NAPRORE-CR is freely available at 10.5281/zenodo.7858061. |
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| Substance Nomenclature: | 0 (Biological Products) |
| Entry Date(s): | Date Created: 20250918 Date Completed: 20251013 Latest Revision: 20251018 |
| Update Code: | 20251018 |
| PubMed Central ID: | PMC12529770 |
| DOI: | 10.1021/acs.jcim.5c01552 |
| PMID: | 40966094 |
| Databáze: | MEDLINE |
Nájsť tento článok vo Web of Science | Abstrakt: | Natural products are outstanding sources of bioactive compounds with potential applications not only in drug discovery, but also in the cosmetic industry and natural pesticides. Costa Rica is among the most biologically diverse countries in terms of the number of known species per unit of area, even above conventionally considered megadiverse countries. In this work, we introduce the Natural Products Repository of Costa Rica (NAPRORE-CR), the first dedicated database that compiles structural representations and predicted properties of natural products found and/or characterized in Costa Rica. The first version of this collection comprises 1161 compounds, annotated with structural classifications, calculated structural and physicochemical properties (MW, HBD, HBA, RB, AlogP, and TPSA), and complex descriptors (SA score, QED, nSPS). The diversity and chemical space coverage of compounds in NAPRORE-CR were compared to drugs, pesticides, and cosmetics. Through the analysis and visualization of chemical space coverage and diversity, it was found that NAPRORE-CR has a property profile compatible with applications in all three fields and that its compounds are structurally similar to those of approved drugs and natural pesticides. Cross-referencing NAPRORE-CR with PubChem and ChEMBL, combined with activity predictions, facilitated the identification of both known applications of the included compounds and potential new areas of study. In favor of open science and FAIR principles for data sharing, NAPRORE-CR is freely available at 10.5281/zenodo.7858061. |
|---|---|
| ISSN: | 1549-960X |
| DOI: | 10.1021/acs.jcim.5c01552 |