Evidence map›Paper›PMID 40886252›Full record

ArticleMolecular diversity2026

Structure-guided discovery of a novel BTK inhibitor inducing apoptosis and G1 phase arrest in tumor cells.

Alok Shukla, Arpit Sharma, Shivani Gupta, Shruti Raut, Abha Mishra, Siva Hemalatha, Amit Singh

Abstract read
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In one paragraph

Article in Molecular diversity, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. Review
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

7 authors.

Alok ShuklaSchool of Biochemical Engineering, Indian Institute of Technology (BHU), Varanasi, 221005, India.
Arpit SharmaSchool of Biochemical Engineering, Indian Institute of Technology (BHU), Varanasi, 221005, India.
Shivani GuptaSchool of Biochemical Engineering, Indian Institute of Technology (BHU), Varanasi, 221005, India.
Shruti RautSchool of Biochemical Engineering, Indian Institute of Technology (BHU), Varanasi, 221005, India.
Abha MishraSchool of Biochemical Engineering, Indian Institute of Technology (BHU), Varanasi, 221005, India. abham.bce@itbhu.ac.in.
Siva HemalathaDepartment of Pharmaceutical Engineering & Technology, Indian Institute of Technology (BHU), Varanasi, 221005, India.
Amit SinghDepartment of Pharmacology, Institute of Medical Sciences, Banaras Hindu University, Varanasi, 221005, India. amisingh@bhu.ac.in.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Bruton's tyrosine kinase (BTK) is a pivotal component of multiple signaling pathways in hematopoietic cells and serves as a critical pharmacological target in B-cell malignancies. Despite the availability of clinically approved BTK inhibitors, therapeutic resistance and limited efficacy in certain patient populations necessitate the discovery of novel candidates. In this study, virtual high-throughput screening of the ZINC database was employed to identify potential BTK inhibitors. Compounds were prioritized based on molecular docking scores, binding patterns, and free energy calculations. ZINC000045971961 (ZINC1961) emerged as a promising lead compound, forming stable hydrogen bonds with Glu475 and Met477 key residues also targeted by the reference inhibitor Ibrutinib. Molecular dynamics simulations and MM/GBSA free energy analysis further confirmed the stability and favorable binding affinity of ZINC1961. Biological evaluation in primary tumor cells demonstrated potent cytotoxicity, with an IC

Indexed as

Agammaglobulinaemia Tyrosine KinaseAntineoplastic AgentsApoptosisDrug DiscoveryG1 Phase Cell Cycle CheckpointsProtein Kinase InhibitorsCell Line, TumorCell ProliferationHumansMolecular Docking SimulationMolecular Dynamics SimulationStructure-Activity RelationshipAgammaglobulinaemia Tyrosine KinaseAntineoplastic AgentsBTK protein, humanProtein Kinase InhibitorsApoptosisBruton’s tyrosine kinase inhibitorFree energyMolecular dockingMolecular dynamicsNon-Hodgkin’s lymphoma

Identifiers

PMID40886252

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Registered trials

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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.