Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB
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| Formato: | Artículo Open Access |
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Wiley
2025
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| _version_ | 1867018304673021952 |
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| author | Alejandro Gómez‐García Martin J. Lavecchia Dionisio A. Olmedo Pablo N. Solís José L. Medina‐Franco |
| author_facet | Alejandro Gómez‐García Martin J. Lavecchia Dionisio A. Olmedo Pablo N. Solís José L. Medina‐Franco Alejandro Gómez‐García Martin J. Lavecchia Dionisio A. Olmedo Pablo N. Solís José L. Medina‐Franco |
| collection | Wiley Open Access |
| contents | Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB Alejandro Gómez‐García Martin J. Lavecchia Dionisio A. Olmedo Pablo N. Solís José L. Medina‐Franco Molecular Informatics For more than 5 years, several countries in Latin America have been developing and updating compound databases of natural products (NPs) isolated and characterized by their countries. In parallel, multiple research groups have been collaborating and assembling a unified Latin American Natural Product Database (LANaPDB), an open‐access compound collection representative of Latin America that stands out as a geographical region distinct from its vastness and richness of NP resources. Herein, we report a significant update of LANaPDB, which gathers NPs from eight countries. Major updates to the database include adding 1,164 new compounds obtained from NaturAr, a NP collection from Argentina published in 2025, and 132 new compounds from Panama. The updated LANaPDB has 14,742 nonduplicate compounds. Moreover, a comprehensive evaluation of 41 ADMET (absorption, distribution, metabolism, excretion, and toxicity)‐related parameters was carried out for LANaPDB, and the results were compared with one of the largest NP databases, the Universal Natural Product Database, and the approved small‐molecule drugs. The results indicated that the three databases have a very similar ADMET profile. Besides, most of the LANaPDB compounds presented high bioavailability, volume of distribution, plasma protein binding rate, blood–brain barrier penetration, susceptibility to CYP3A4, and half‐life less than 12 h. Moreover, most of the LANaPDB compounds were predicted with a low probability of inducing toxicity‐related reactions. The third version of LANaPDB and the codes for the curation and determination of 41 ADMET‐related parameters are freely available at https://doi.org/10.5281/zenodo.15595030 . The code is general and can be used to analyze other compound libraries. 10.1002/minf.70013 http://creativecommons.org/licenses/by/4.0/ |
| doi_str_mv | 10.1002/minf.70013 |
| format | Artículo Open Access |
| id | wiley_oa_10_1002_minf_70013 |
| institution | Wiley Open Access |
| license_str_mv | http://creativecommons.org/licenses/by/4.0/ |
| publishDate | 2025 |
| publisher | Wiley |
| record_format | wiley_oa |
| spellingShingle | Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB Alejandro Gómez‐García Martin J. Lavecchia Dionisio A. Olmedo Pablo N. Solís José L. Medina‐Franco Molecular Informatics Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB Alejandro Gómez‐García Martin J. Lavecchia Dionisio A. Olmedo Pablo N. Solís José L. Medina‐Franco Molecular Informatics For more than 5 years, several countries in Latin America have been developing and updating compound databases of natural products (NPs) isolated and characterized by their countries. In parallel, multiple research groups have been collaborating and assembling a unified Latin American Natural Product Database (LANaPDB), an open‐access compound collection representative of Latin America that stands out as a geographical region distinct from its vastness and richness of NP resources. Herein, we report a significant update of LANaPDB, which gathers NPs from eight countries. Major updates to the database include adding 1,164 new compounds obtained from NaturAr, a NP collection from Argentina published in 2025, and 132 new compounds from Panama. The updated LANaPDB has 14,742 nonduplicate compounds. Moreover, a comprehensive evaluation of 41 ADMET (absorption, distribution, metabolism, excretion, and toxicity)‐related parameters was carried out for LANaPDB, and the results were compared with one of the largest NP databases, the Universal Natural Product Database, and the approved small‐molecule drugs. The results indicated that the three databases have a very similar ADMET profile. Besides, most of the LANaPDB compounds presented high bioavailability, volume of distribution, plasma protein binding rate, blood–brain barrier penetration, susceptibility to CYP3A4, and half‐life less than 12 h. Moreover, most of the LANaPDB compounds were predicted with a low probability of inducing toxicity‐related reactions. The third version of LANaPDB and the codes for the curation and determination of 41 ADMET‐related parameters are freely available at https://doi.org/10.5281/zenodo.15595030 . The code is general and can be used to analyze other compound libraries. 10.1002/minf.70013 http://creativecommons.org/licenses/by/4.0/ |
| title | Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB |
| topic | Molecular Informatics |
| url | https://onlinelibrary.wiley.com/doi/10.1002/minf.70013 |