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Record W4378363830 · doi:10.1021/acs.jmedchem.3c00398

Investigation into the Mechanism of Action of the Tuberculosis Drug Candidate SQ109 and Its Metabolites and Analogues in Mycobacteria

2023· article· en· W4378363830 on OpenAlexafffund
Satish R. Malwal, Ben Mazurek, Ji-Hee Ko, Pujun Xie, Chikako Barnes, Christine Varvitsiotis, Matthew Zimmerman, Samir Olatunji, Jaeyong Lee, Min Xie, Jansy P. Sarathy, Martin Caffrey, N.C.J. Strynadka, Véronique Dartois, Thomas Dick, Bom Nae Rin Lee, David G. Russell, Eric Oldfield

Bibliographic record

VenueJournal of Medicinal Chemistry · 2023
Typearticle
Languageen
FieldPharmacology, Toxicology and Pharmaceutics
TopicBioactive Compounds and Antitumor Agents
Canadian institutionsUniversity of British Columbia
FundersNational Institute of Allergy and Infectious DiseasesCanadian Institutes of Health ResearchUniversity of Illinois at Urbana-ChampaignNational Institutes of HealthScience Foundation Ireland
KeywordsMycobacterium smegmatisMycobacterium tuberculosisChemistryMechanism of actionGrowth inhibitionMetaboliteBiochemistryPhosphataseMycobacteriumBedaquilineEnzymeCell growthIC50BiosynthesisTuberculosisBacteriaMicrobiologyIn vitroBiologyGenetics

Abstract

fetched live from OpenAlex

We tested a series of SQ109 analogues against Mycobacterium tuberculosis and M. smegmatis, in addition to determining their uncoupling activity. We then investigated potential protein targets, involved in quinone and cell wall biosynthesis, using “rescue” experiments. There was little effect of menaquinone on growth inhibition by SQ109, but there were large increases in the IC 50 of SQ109 and its analogues (up to 20×) on addition of undecaprenyl phosphate (Up), a homologue of the mycobacterial decaprenyl (C 50 ) diphosphate. Inhibition of an undecaprenyl diphosphate phosphatase, an ortholog of the mycobacterial phosphatase, correlated with cell growth inhibition, and we found that M. smegmatis cell growth inhibition could be well predicted by using uncoupler and Up-rescue results. We also investigated whether SQ109 was metabolized inside Mycobacterium tuberculosis, finding only a single metabolite, previously shown to be inactive. The results are of general interest since they help explain the mechanism of SQ109 in mycobacteria.

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 machine prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.001
Threshold uncertainty score0.004

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0000.000
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 science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0010.000

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 head0.079
GPT teacher head0.379
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 source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
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

Citations14
Published2023
Admission routes2
Has abstractyes

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Same venueJournal of Medicinal ChemistrySame topicBioactive Compounds and Antitumor AgentsFrench-language works237,207