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Record W3012279685 · doi:10.15252/emmm.201911621

Targeting the pregnane X receptor using microbial metabolite mimicry

2020· article· en· W3012279685 on OpenAlexafffund
Zdeněk Dvořák, Felix Kopp, Cait M. Costello, Jazmin S. Kemp, Hao Li, Aneta Vrzalová, Martina Štěpánková, Iveta Bartoňková, Eva Jiskrová, Karolína Poulíková, Barbora Vyhlídalová, Lars Ulrik Nordstroem, Chamini V. Karunaratne, Harmit S. Ranhotra, Kyu Shik Mun, Anjaparavanda P. Naren, Iain A. Murray, Gary H. Perdew, Július Brtko, Lucia Toporová, Arne Schön, Bret D. Wallace, William G. Walton, Matthew R. Redinbo, Katherine Sun, Amanda P. Beck, Sandhya Kortagere, Michelle C. Neary, Aneesh Chandran, Saraswathi Vishveshwara, Maria Maddalena Cavalluzzi, Giovanni Lentini, Julia Yue Cui, Haiwei Gu, John C. March, Shirshendu Chatterjee, Adam Matson, Dennis L. Wright, Kyle L. Flannigan, Simon A. Hirota, R. Balfour Sartor, Sridhar Mani

Bibliographic record

VenueEMBO Molecular Medicine · 2020
Typearticle
Languageen
FieldPharmacology, Toxicology and Pharmaceutics
TopicPharmacogenetics and Drug Metabolism
Canadian institutionsUniversity of Calgary
FundersCongressionally Directed Medical Research ProgramsNational Center for Advancing Translational SciencesNational Center for Research ResourcesNational Institute of Environmental Health SciencesNational Institute of Diabetes and Digestive and Kidney DiseasesU.S. ArmyAlbert Einstein College of Medicine, Yeshiva UniversityNational Cancer InstituteNational Institutes of HealthCrohn's and Colitis CanadaCrohn's and Colitis Foundation of America
KeywordsCzechLibrary scienceBiologyComputer sciencePhilosophy

Abstract

fetched live from OpenAlex

The human PXR (pregnane X receptor), a master regulator of drug metabolism, has essential roles in intestinal homeostasis and abrogating inflammation. Existing PXR ligands have substantial off-target toxicity. Based on prior work that established microbial (indole) metabolites as PXR ligands, we proposed microbial metabolite mimicry as a novel strategy for drug discovery that allows exploiting previously unexplored parts of chemical space. Here, we report functionalized indole derivatives as first-in-class non-cytotoxic PXR agonists as a proof of concept for microbial metabolite mimicry. The lead compound, FKK6 (Felix Kopp Kortagere 6), binds directly to PXR protein in solution, induces PXR-specific target gene expression in cells, human organoids, and mice. FKK6 significantly represses pro-inflammatory cytokine production cells and abrogates inflammation in mice expressing the human PXR gene. The development of FKK6 demonstrates for the first time that microbial metabolite mimicry is a viable strategy for drug discovery and opens the door to underexploited regions of chemical space.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.001
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow), Insufficient payload (model declined to judge)
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.581
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0010.000
Research integrity0.0000.001
Insufficient payload (model declined to judge)0.0020.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.105
GPT teacher head0.404
Teacher spread0.300 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations81
Published2020
Admission routes2
Has abstractyes

Explore more

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