Evidence map›Paper›PMID 42412272›Full record

ArticleApplied biochemistry and biotechnology2026

Structure-Based Design and Evaluation of Coumarin-Derived CDK4 Inhibitors for Non-Small Cell Lung Cancer: An Integrated Computational Study.

N M Arulmozhi, Thiyagarajan G

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

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1 · What the graph read from it

What it found

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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

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3 · Its place in the literature

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No citing paper in PubMed yet.

4 · The record

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5 · Who and what money

Authors and funding

2 authors.

N M ArulmozhiCentre for Laboratory Animal Technology and Research, Sathyabama Institute of Science and Technology, Chennai, 600113, India.
Thiyagarajan GCentre for Laboratory Animal Technology and Research, Sathyabama Institute of Science and Technology, Chennai, 600113, India. thiyagarajan.clatr@sathyabama.ac.in.ORCID http://orcid.org/0000-0003-1031-6300

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Lung cancer remains the leading cause of cancer related mortality worldwide, and non-small cell lung cancer (NSCLC) accounts for approximately 85% of cases. Dysregulation of the Cyclin-Dependent Kinase 4-Cyclin D3 complex promotes uncontrolled cell proliferation and represents an attractive therapeutic target in NSCLC. In this study, an integrated computational workflow comprising pharmacokinetic filtering, molecular docking, molecular dynamics (MD) simulations, and MM/PBSA binding free-energy calculations was employed to identify putative coumarin-derived CDK4 inhibitor candidates from a virtual library of 30,176 compounds. The docking protocol was validated using the co-crystallized CDK4/6 inhibitor abemaciclib, yielding a redocking RMSD of 1.38 Å and a docking score of - 9.86 kcal·mol⁻

Indexed as

Carcinoma, Non-Small-Cell LungCoumarinsCyclin-Dependent Kinase 4Drug DesignLung NeoplasmsMolecular Docking SimulationProtein Kinase InhibitorsHumansMolecular Dynamics SimulationCDK4 protein, humancoumarinCoumarinsCyclin-Dependent Kinase 4Protein Kinase InhibitorsBinding free energyCoumarin derivativesCyclin-dependent kinase 4 CDK4Molecular dockingMolecular dynamics simulationsNon-small cell lung cancer

Identifiers

PMID42412272

What OpenQuestion holds

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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 OpenQuestion graph.