X-ray crystal structure and in silico investigation of Tetrabromo thia-bridged diquinoline including anticancer mechanisms via target prediction and molecular docking.

Solhe F Alshahateet, Ghassab M Al-Mazaideh, Salah A Al-Trawneh, Samir A Al-Taweel, Shehdeh Jodeh

Abstract read

In one paragraph

Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it

0cells of the map it votes in

0citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

Solhe F AlshahateetDepartment of Chemistry, Faculty of Science, Mutah University, P.O. Box 7, Al-Karak, 61710, Jordan. s_alshahateet@mutah.edu.jo.

Ghassab M Al-MazaidehDepartment of Pharmaceutical Chemistry, College of Pharmacy, University of Hafr Al Batin, Hafr Al Batin, Saudi Arabia.

Salah A Al-TrawnehDepartment of Chemistry, Faculty of Science, Mutah University, P.O. Box 7, Al-Karak, 61710, Jordan.

Samir A Al-TaweelDepartment of Chemistry, Faculty of Science, Mutah University, P.O. Box 7, Al-Karak, 61710, Jordan.

Shehdeh JodehDepartment of Chemistry, An-Najah National University, P. O. Box 7, Nablus, Palestine. sjodeh@najah.edu.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The present study integrated supramolecular analysis with a range of in silico approaches, including crystal structure determination, target prediction, ADMET (absorption, distribution, metabolism, and excretion) profiling, network pharmacology, and molecular docking to investigate the anticancer potential of compound 3 (tetrabromothia-bridged diquinoline). In the solid state, Compound 3 was found to incorporate p-xylene, yielding a stable inclusion complex [(3)2. (p-xylene)], the structure of which was elucidated and interpreted through the lenses of crystal engineering and supramolecular chemistry. Moreover, compound 3 exhibited favourable drug-likeness and strong predicted binding affinity for EGFR and ERBB2 (HER2), suggesting that modulation of EGFR tyrosine kinase inhibitor resistance, along with ERBB signalling pathways, may underpin its potential anticancer activity.

Indexed as

Antineoplastic AgentsMolecular Docking SimulationQuinolinesCrystallography, X-RayErb-b2 Receptor Tyrosine KinasesErbB ReceptorsHumansProtein Kinase InhibitorsAntineoplastic AgentsERBB2 protein, humanErb-b2 Receptor Tyrosine KinasesErbB ReceptorsProtein Kinase InhibitorsQuinolinesADMET profilingEGFRERBB signallingHER2Host-guestInclusion compoundMolecular dockingNon-covalent interactionsSupramolecular chemistryTyrosine kinase inhibitors

Identifiers

PMID41813775

DOI10.1038/s41598-026-42845-w

PMCPMC13100163

What Socratic holds

Textmetadata

LicenceCC BY-NC-ND

Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.