Treffer: Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB.
Title:
Update and ADMET Profile of the Latin American Natural Product Database: LANaPDB.
Authors:
Gómez-García A; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, Mexico., Lavecchia MJ; CEQUINOR (UNLP-CONICET, CCT La Plata, associated with CIC PBA), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de la Plata, La Plata, Argentina., Olmedo DA; Center for Pharmacognostic Research on Panamanian Flora (CIFLORPAN), College of Pharmacy, University of Panama, Panama City, Panama., Solís PN; Center for Pharmacognostic Research on Panamanian Flora (CIFLORPAN), College of Pharmacy, University of Panama, Panama City, Panama., Medina-Franco JL; DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, Mexico.
Source:
Molecular informatics [Mol Inform] 2025 Nov; Vol. 44 (11-12), pp. e70013.
Publication Type:
Journal Article
Language:
English
Journal Info:
Publisher: Wiley-VCH Verlag Country of Publication: Germany NLM ID: 101529315 Publication Model: Print Cited Medium: Internet ISSN: 1868-1751 (Electronic) Linking ISSN: 18681743 NLM ISO Abbreviation: Mol Inform Subsets: MEDLINE
Imprint Name(s):
Original Publication: Weinheim, Germany : Wiley-VCH Verlag
MeSH Terms:
References:
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Biomed Pharmacother. 2023 Mar;159:114247. (PMID: 36689835)
J Xenobiot. 2021 Jun 22;11(3):94-114. (PMID: 34206277)
J Pharm Biomed Anal. 2008 Aug 5;47(4-5):677-82. (PMID: 18455346)
Nat Rev Mol Cell Biol. 2010 Aug;11(8):545-55. (PMID: 20628411)
Eur J Pharmacol. 2000 Mar 31;392(3):137-40. (PMID: 10762666)
Mol Inform. 2013 Dec;32(11-12):881-897. (PMID: 24533037)
Molecules. 2018 Jan 03;23(1):. (PMID: 29301376)
Biochemistry (Mosc). 2020 Jan;85(Suppl 1):S79-S107. (PMID: 32087055)
ACS Med Chem Lett. 2018 Apr 02;9(6):528-533. (PMID: 29937977)
Chem Sci. 2024 Jan 12;15(6):1938-1952. (PMID: 38332817)
J Med Chem. 2025 Jul 24;68(14):14137-14170. (PMID: 40591938)
ACS Omega. 2025 Feb 27;10(9):9778-9792. (PMID: 40092786)
F1000Res. 2019 Dec 10;8:. (PMID: 32047598)
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Tzu Chi Med J. 2022 Mar 28;34(3):276-286. (PMID: 35912059)
PPAR Res. 2016;2016:4612306. (PMID: 27559343)
Sci Rep. 2017 Aug 3;7(1):7215. (PMID: 28775335)
Mol Inform. 2020 Nov;39(11):e2000163. (PMID: 32964659)
Bioorg Chem. 2024 Feb;143:106997. (PMID: 38029569)
Nucleic Acids Res. 2025 Jan 6;53(D1):D634-D643. (PMID: 39588778)
Pharmaceuticals (Basel). 2022 Aug 08;15(8):. (PMID: 36015123)
Expert Opin Drug Metab Toxicol. 2017 Nov;13(11):1147-1158. (PMID: 28988506)
Signal Transduct Target Ther. 2023 May 25;8(1):217. (PMID: 37231000)
Pharmaceutics. 2022 Jun 27;14(7):. (PMID: 35890257)
Endocrinology. 2017 Jan 1;158(1):98-108. (PMID: 27841936)
J Transl Med. 2017 May 22;15(1):110. (PMID: 28532423)
Curr Pharm Des. 2016;22(35):5313-5346. (PMID: 27510485)
Drug Chem Toxicol. 2005;28(3):303-13. (PMID: 16051556)
J Cardiovasc Pharmacol. 2006 Feb;47(2):211-20. (PMID: 16495758)
Expert Opin Drug Deliv. 2005 May;2(3):419-33. (PMID: 16296764)
Sci Data. 2019 Aug 8;6(1):143. (PMID: 31395888)
J Chem Inf Model. 2012 Nov 26;52(11):2840-7. (PMID: 23030379)
J Nat Prod. 2013 Mar 22;76(3):439-44. (PMID: 23330984)
Nat Rev Cancer. 2009 Oct;9(10):691-700. (PMID: 19759539)
J Med Chem. 2014 Oct 23;57(20):8238-48. (PMID: 25099658)
J Phys Chem Lett. 2021 Feb 25;12(7):1793-1802. (PMID: 33577324)
Clin Pharmacol Ther. 2010 Sep;88(3):405-7. (PMID: 20668447)
Nat Commun. 2019 Dec 16;10(1):5718. (PMID: 31844045)
Signal Transduct Target Ther. 2023 Mar 31;8(1):127. (PMID: 36997527)
J Chem Inf Model. 2024 Nov 25;64(22):8495-8509. (PMID: 39503579)
Food Sci Nutr. 2023 Dec 01;12(2):675-693. (PMID: 38370049)
Sci Adv. 2020 Sep 9;6(37):. (PMID: 32917691)
Mol Divers. 2017 Nov;21(4):779-789. (PMID: 28831697)
Life (Basel). 2022 Feb 20;12(2):. (PMID: 35207602)
Biomolecules. 2023 Mar 09;13(3):. (PMID: 36979441)
Nat Rev Drug Discov. 2005 Jun;4(6):489-99. (PMID: 15931258)
J Med Chem. 2018 May 24;61(10):4273-4282. (PMID: 29112446)
Antioxidants (Basel). 2022 Nov 27;11(12):. (PMID: 36552553)
Expert Opin Drug Discov. 2010 Mar;5(3):235-48. (PMID: 22823020)
Adv Drug Deliv Rev. 2002 Mar 31;54(3):355-66. (PMID: 11922952)
J Chem Inf Model. 2021 Jun 28;61(6):2516-2522. (PMID: 34014674)
J Phys Chem B. 2021 Apr 29;125(16):4148-4161. (PMID: 33877835)
J Chem Inf Model. 2012 Jun 25;52(6):1686-97. (PMID: 22612593)
Chem Res Toxicol. 2025 May 19;38(5):759-807. (PMID: 40314361)
Mitochondrion. 2016 Nov;31:63-74. (PMID: 27771494)
J Sex Med. 2014 Dec;11(12):3102-11. (PMID: 25141792)
Chem Rev. 2004 Sep;104(9):3947-80. (PMID: 15352783)
J Cheminform. 2023 Sep 5;15(1):76. (PMID: 37670374)
Cell Chem Biol. 2016 Oct 20;23(10):1294-1301. (PMID: 27642066)
Int J Mol Sci. 2024 Apr 23;25(9):. (PMID: 38731818)
Biomolecules. 2024 Jan 12;14(1):. (PMID: 38254699)
Methods Mol Biol. 2021;2342:193-234. (PMID: 34272696)
J Cheminform. 2011 Nov 22;3:51. (PMID: 22107807)
Mol Inform. 2024 Jul;43(7):e202400052. (PMID: 38994633)
Clin Transl Sci. 2018 Nov;11(6):597-606. (PMID: 29940695)
J Med Chem. 2010 Jan 14;53(1):392-401. (PMID: 19947605)
Nat Rev Drug Discov. 2025 Aug;24(8):610-630. (PMID: 40247142)
Nat Rev Mol Cell Biol. 2018 Jan;19(1):4-19. (PMID: 28852220)
J Med Chem. 2025 Feb 27;68(4):3948-3969. (PMID: 39916476)
Expert Opin Drug Metab Toxicol. 2005 Aug;1(2):325-42. (PMID: 16922646)
Int J Environ Res Public Health. 2021 Feb 04;18(4):. (PMID: 33557243)
J Nat Prod. 2020 Mar 27;83(3):770-803. (PMID: 32162523)
PeerJ. 2024 Dec 5;12:e18636. (PMID: 39650550)
Pharmaceuticals (Basel). 2023 Sep 30;16(10):. (PMID: 37895859)
Bioinformatics. 2024 Jul 1;40(7):. (PMID: 38913862)
Molecules. 2023 Jan 12;28(2):. (PMID: 36677832)
J Chem Inf Model. 2007 Jan-Feb;47(1):208-18. (PMID: 17238266)
J Med Chem. 2023 Sep 28;66(18):12739-12750. (PMID: 37651653)
Biomolecules. 2019 Jan 17;9(1):. (PMID: 30658522)
SLAS Discov. 2021 Dec;26(10):1326-1336. (PMID: 34176369)
Nat Rev Mol Cell Biol. 2007 Apr;8(4):275-83. (PMID: 17380161)
Aquat Toxicol. 2021 Jan 5;232:105741. (PMID: 33450672)
Nat Biotechnol. 2009 Nov;27(11):1050-5. (PMID: 19855396)
Nat Rev Drug Discov. 2016 Dec;15(12):817-818. (PMID: 27811931)
Mol Inform. 2011 Apr 18;30(4):376-85. (PMID: 27466954)
Chem Sci. 2021 Dec 13;13(6):1526-1546. (PMID: 35282622)
Proc Natl Acad Sci U S A. 2012 Apr 3;109(14):5423-8. (PMID: 22431602)
Toxicol Appl Pharmacol. 2015 Apr 15;284(2):262-72. (PMID: 25560674)
Front Genet. 2020 Feb 04;11:30. (PMID: 32117446)
Sci Rep. 2023 May 10;13(1):7577. (PMID: 37165197)
Nucleic Acids Res. 2024 Jan 5;52(D1):D1265-D1275. (PMID: 37953279)
J Chem Inf Model. 2025 Feb 24;65(4):1889-1900. (PMID: 39931895)
Pharm Res. 2014 Apr;31(4):1002-14. (PMID: 24306326)
Mol Pharm. 2016 Aug 1;13(8):2855-66. (PMID: 27379394)
Pharmaceuticals (Basel). 2024 Jan 30;17(2):. (PMID: 38399394)
Mol Inform. 2025 Nov;44(11-12):e70013. (PMID: 41369642)
J Med Chem. 2019 Mar 14;62(5):2245-2255. (PMID: 30281973)
J Comput Aided Mol Des. 2014 Jul;28(7):711-20. (PMID: 24928188)
Nat Rev Drug Discov. 2019 Jul;18(7):495-496. (PMID: 31267067)
Chem Res Toxicol. 2016 May 16;29(5):901-13. (PMID: 27070937)
Eur J Med Chem. 2021 Nov 15;224:113705. (PMID: 34303871)
Cell Death Discov. 2022 Oct 4;8(1):407. (PMID: 36195608)
Expert Opin Drug Discov. 2021 Dec;16(12):1453-1465. (PMID: 34403271)
Pharmacol Ther. 2024 Dec;264:108752. (PMID: 39557343)
J Chem Inf Model. 2016 Oct 24;56(10):2042-2052. (PMID: 27602694)
PLoS One. 2013 Apr 25;8(4):e62839. (PMID: 23638153)
Crit Rev Toxicol. 2010 Sep;40(8):728-48. (PMID: 20722585)
Pharmacol Rev. 2008 Jun;60(2):196-209. (PMID: 18560012)
Nucleic Acids Res. 2023 Jan 6;51(D1):D654-D659. (PMID: 36399452)
J Chem Inf Model. 2016 Apr 25;56(4):763-73. (PMID: 27018227)
Biomed Pharmacother. 2023 Mar;159:114247. (PMID: 36689835)
J Xenobiot. 2021 Jun 22;11(3):94-114. (PMID: 34206277)
J Pharm Biomed Anal. 2008 Aug 5;47(4-5):677-82. (PMID: 18455346)
Nat Rev Mol Cell Biol. 2010 Aug;11(8):545-55. (PMID: 20628411)
Eur J Pharmacol. 2000 Mar 31;392(3):137-40. (PMID: 10762666)
Mol Inform. 2013 Dec;32(11-12):881-897. (PMID: 24533037)
Molecules. 2018 Jan 03;23(1):. (PMID: 29301376)
Biochemistry (Mosc). 2020 Jan;85(Suppl 1):S79-S107. (PMID: 32087055)
ACS Med Chem Lett. 2018 Apr 02;9(6):528-533. (PMID: 29937977)
Chem Sci. 2024 Jan 12;15(6):1938-1952. (PMID: 38332817)
J Med Chem. 2025 Jul 24;68(14):14137-14170. (PMID: 40591938)
ACS Omega. 2025 Feb 27;10(9):9778-9792. (PMID: 40092786)
F1000Res. 2019 Dec 10;8:. (PMID: 32047598)
Eur J Med Chem. 2012 Nov;57:441-8. (PMID: 22840492)
Tzu Chi Med J. 2022 Mar 28;34(3):276-286. (PMID: 35912059)
PPAR Res. 2016;2016:4612306. (PMID: 27559343)
Sci Rep. 2017 Aug 3;7(1):7215. (PMID: 28775335)
Mol Inform. 2020 Nov;39(11):e2000163. (PMID: 32964659)
Bioorg Chem. 2024 Feb;143:106997. (PMID: 38029569)
Nucleic Acids Res. 2025 Jan 6;53(D1):D634-D643. (PMID: 39588778)
Pharmaceuticals (Basel). 2022 Aug 08;15(8):. (PMID: 36015123)
Expert Opin Drug Metab Toxicol. 2017 Nov;13(11):1147-1158. (PMID: 28988506)
Signal Transduct Target Ther. 2023 May 25;8(1):217. (PMID: 37231000)
Pharmaceutics. 2022 Jun 27;14(7):. (PMID: 35890257)
Endocrinology. 2017 Jan 1;158(1):98-108. (PMID: 27841936)
J Transl Med. 2017 May 22;15(1):110. (PMID: 28532423)
Curr Pharm Des. 2016;22(35):5313-5346. (PMID: 27510485)
Drug Chem Toxicol. 2005;28(3):303-13. (PMID: 16051556)
J Cardiovasc Pharmacol. 2006 Feb;47(2):211-20. (PMID: 16495758)
Expert Opin Drug Deliv. 2005 May;2(3):419-33. (PMID: 16296764)
Sci Data. 2019 Aug 8;6(1):143. (PMID: 31395888)
J Chem Inf Model. 2012 Nov 26;52(11):2840-7. (PMID: 23030379)
J Nat Prod. 2013 Mar 22;76(3):439-44. (PMID: 23330984)
Nat Rev Cancer. 2009 Oct;9(10):691-700. (PMID: 19759539)
J Med Chem. 2014 Oct 23;57(20):8238-48. (PMID: 25099658)
J Phys Chem Lett. 2021 Feb 25;12(7):1793-1802. (PMID: 33577324)
Clin Pharmacol Ther. 2010 Sep;88(3):405-7. (PMID: 20668447)
Nat Commun. 2019 Dec 16;10(1):5718. (PMID: 31844045)
Signal Transduct Target Ther. 2023 Mar 31;8(1):127. (PMID: 36997527)
J Chem Inf Model. 2024 Nov 25;64(22):8495-8509. (PMID: 39503579)
Food Sci Nutr. 2023 Dec 01;12(2):675-693. (PMID: 38370049)
Sci Adv. 2020 Sep 9;6(37):. (PMID: 32917691)
Mol Divers. 2017 Nov;21(4):779-789. (PMID: 28831697)
Life (Basel). 2022 Feb 20;12(2):. (PMID: 35207602)
Biomolecules. 2023 Mar 09;13(3):. (PMID: 36979441)
Nat Rev Drug Discov. 2005 Jun;4(6):489-99. (PMID: 15931258)
J Med Chem. 2018 May 24;61(10):4273-4282. (PMID: 29112446)
Antioxidants (Basel). 2022 Nov 27;11(12):. (PMID: 36552553)
Expert Opin Drug Discov. 2010 Mar;5(3):235-48. (PMID: 22823020)
Adv Drug Deliv Rev. 2002 Mar 31;54(3):355-66. (PMID: 11922952)
J Chem Inf Model. 2021 Jun 28;61(6):2516-2522. (PMID: 34014674)
J Phys Chem B. 2021 Apr 29;125(16):4148-4161. (PMID: 33877835)
J Chem Inf Model. 2012 Jun 25;52(6):1686-97. (PMID: 22612593)
Chem Res Toxicol. 2025 May 19;38(5):759-807. (PMID: 40314361)
Mitochondrion. 2016 Nov;31:63-74. (PMID: 27771494)
J Sex Med. 2014 Dec;11(12):3102-11. (PMID: 25141792)
Chem Rev. 2004 Sep;104(9):3947-80. (PMID: 15352783)
J Cheminform. 2023 Sep 5;15(1):76. (PMID: 37670374)
Cell Chem Biol. 2016 Oct 20;23(10):1294-1301. (PMID: 27642066)
Contributed Indexing:
Keywords: ADMET; LANaPDB; databases; natural products; open‐access
Substance Nomenclature:
0 (Biological Products)
Entry Date(s):
Date Created: 20251210 Date Completed: 20251210 Latest Revision: 20251212
Update Code:
20251212
PubMed Central ID:
PMC12694011
DOI:
10.1002/minf.70013
PMID:
41369642
Database:
MEDLINE
Weitere Informationen
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.
(© 2025 The Author(s). Molecular Informatics published by Wiley‐VCH GmbH.)