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Record W4408131637 · doi:10.1101/2025.02.28.640839

Small Molecule Disruption of a Protein Disulfide Isomerase-Containing Multi-Protein Complex Causes Broad Cancer Selective Metabolic Collapse and Tumor Inhibition <i>in vivo</i>

2025· preprint· en· W4408131637 on OpenAlexaff
Anuradha F. Lingappa, Suguna Mallesh, Maya Michon, D. SHIVARUDRASWAMY, Jim Jung‐Ching Lin, M. Dharma Prasad, Debendranath Dey, Dennis Solas, Vishwanath R. Lingappa

Bibliographic record

VenuebioRxiv (Cold Spring Harbor Laboratory) · 2025
Typepreprint
Languageen
FieldComputer Science
TopicComputational Drug Discovery Methods
Canadian institutionsUniversity of TorontoSunnybrook Health Science Centre
Fundersnot available
KeywordsCytotoxicitySmall moleculeSeries (stratigraphy)ChemistryMoleculeStructure–activity relationshipCombinatorial chemistryComputational biologyStereochemistryCancer researchBiochemistryBiologyIn vitroOrganic chemistry

Abstract

fetched live from OpenAlex

Abstract PAV-620, and PAV-805 are chemical analogs from a protein assembly modulating small molecule lead series that displays broad anti-cancer activity. These compounds are active against all cancers in the NCI-60 cancer cell line screen, which is representative of diverse blood, brain, breast, colon, lung, ovarian, prostate, renal, and skin cancers. Safety in mice is observed up to doses of 10 mg/kg daily and nontoxicity to healthy human peripheral blood mononuclear cells at doses up to 20uM. The compounds are as efficacious as Paclitaxel in reducing tumor growth and metastasis in the aggressive 4T1 mouse allograft model for triple negative breast cancer. The mechanism of action of PAV-620 and PAV-805 in primary carcinoma cells under conditions inducing programmed cell death was found to be distinct from the cytotoxic mechanisms of Staurosporine, Paclitaxel, and Etoposide. PAV-805 was shown to target a small subset of protein disulfide isomerase (PDI) in a dynamic multi-protein complex enriched in the cancer hallmark proteins involved in reprogramming energy metabolism. These data suggest a new approach to cancer therapeutics, with selectivity arising not from targeting PDI itself, an abundant cellular protein, but from targeting a disease-associated assembly state of PDI-containing complexes as a therapeutically exploitable dimension of cancer biology.

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 score0.003

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 head0.028
GPT teacher head0.275
Teacher spread0.246 · 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

Citations1
Published2025
Admission routes1
Has abstractyes

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Same venuebioRxiv (Cold Spring Harbor Laboratory)Same topicComputational Drug Discovery MethodsFrench-language works237,207