Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs
Abstract Gut-targeted drugs provide a new drug modality besides that of oral, systemic molecules, that could tap into the growing knowledge of gut metabolites of bacterial or host origin and their involvement in biological processes and health through their interaction with gut targets (bacterial or...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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BMC
2023-10-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-023-00768-y |
| _version_ | 1797451670622306304 |
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| author | Alberto Gil-Pichardo Andrés Sánchez-Ruiz Gonzalo Colmenarejo |
| author_facet | Alberto Gil-Pichardo Andrés Sánchez-Ruiz Gonzalo Colmenarejo |
| author_sort | Alberto Gil-Pichardo |
| collection | DOAJ |
| description | Abstract Gut-targeted drugs provide a new drug modality besides that of oral, systemic molecules, that could tap into the growing knowledge of gut metabolites of bacterial or host origin and their involvement in biological processes and health through their interaction with gut targets (bacterial or host, too). Understanding the properties of gut metabolites can provide guidance for the design of gut-targeted drugs. In the present work we analyze a large set of gut metabolites, both shared with serum or present only in gut, and compare them with oral systemic drugs. We find patterns specific for these two subsets of metabolites that could be used to design drugs targeting the gut. In addition, we develop and openly share a Super Learner model to predict gut permanence, in order to aid in the design of molecules with appropriate profiles to remain in the gut, resulting in molecules with putatively reduced secondary effects and better pharmacokinetics. |
| first_indexed | 2024-03-09T14:57:51Z |
| format | Article |
| id | doaj.art-257e73e497734f3abbf35c895daff5d3 |
| institution | Directory Open Access Journal |
| issn | 1758-2946 |
| language | English |
| last_indexed | 2024-03-09T14:57:51Z |
| publishDate | 2023-10-01 |
| publisher | BMC |
| record_format | Article |
| series | Journal of Cheminformatics |
| spelling | doaj.art-257e73e497734f3abbf35c895daff5d32023-11-26T14:04:01ZengBMCJournal of Cheminformatics1758-29462023-10-0115112010.1186/s13321-023-00768-yAnalysis of metabolites in human gut: illuminating the design of gut-targeted drugsAlberto Gil-Pichardo0Andrés Sánchez-Ruiz1Gonzalo Colmenarejo2Biostatistics and Bioinformatics Unit, IMDEA FoodBiostatistics and Bioinformatics Unit, IMDEA FoodBiostatistics and Bioinformatics Unit, IMDEA FoodAbstract Gut-targeted drugs provide a new drug modality besides that of oral, systemic molecules, that could tap into the growing knowledge of gut metabolites of bacterial or host origin and their involvement in biological processes and health through their interaction with gut targets (bacterial or host, too). Understanding the properties of gut metabolites can provide guidance for the design of gut-targeted drugs. In the present work we analyze a large set of gut metabolites, both shared with serum or present only in gut, and compare them with oral systemic drugs. We find patterns specific for these two subsets of metabolites that could be used to design drugs targeting the gut. In addition, we develop and openly share a Super Learner model to predict gut permanence, in order to aid in the design of molecules with appropriate profiles to remain in the gut, resulting in molecules with putatively reduced secondary effects and better pharmacokinetics.https://doi.org/10.1186/s13321-023-00768-yGut-targeted drugsGut microbiomeGut metabolomeNew drug modalitiesDrug designPhysiochemical properties |
| spellingShingle | Alberto Gil-Pichardo Andrés Sánchez-Ruiz Gonzalo Colmenarejo Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs Journal of Cheminformatics Gut-targeted drugs Gut microbiome Gut metabolome New drug modalities Drug design Physiochemical properties |
| title | Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs |
| title_full | Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs |
| title_fullStr | Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs |
| title_full_unstemmed | Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs |
| title_short | Analysis of metabolites in human gut: illuminating the design of gut-targeted drugs |
| title_sort | analysis of metabolites in human gut illuminating the design of gut targeted drugs |
| topic | Gut-targeted drugs Gut microbiome Gut metabolome New drug modalities Drug design Physiochemical properties |
| url | https://doi.org/10.1186/s13321-023-00768-y |
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