Evidence map›Paper›PMID 42049837›Full record

ArticleScientific reports2026

Development of potential CDK9 inhibitors through pharmacophore-based virtual screening, 3D-QSAR, molecular docking, MD simulation, and in vitro anticancer evaluation.

Rajkumar Reddyrajula, Umadevi Etikyala, P Dinesha, Parayya Vibhutimath Sampat, Shreeganesh Subraya Hegde, Mohammed Muzaffar-Ur-Rehman, Chandra Sekhar Kondapalli Venkata Gowri, Udayakumar Dalimba, Vijjulatha Manga

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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.

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0citing papers in PubMed
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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

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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

9 authors.

Rajkumar ReddyrajulaDepartment of Chemistry, School of Sciences, Woxsen University, Hyderabad, Telangana, 502345, India. rajkumar.reddyrajula111@gmail.com.
Umadevi EtikyalaMedicinal Chemistry Laboratory, Department of Chemistry, Osmania University, Hyderabad, Telangana, 500 076, India.
P DineshaDepartment of Chemistry, National Institute of Technology Karnataka, Surathkal, Mangalore, Karnataka, 575025, India.
Parayya Vibhutimath SampatDepartment of Chemistry, National Institute of Technology Karnataka, Surathkal, Mangalore, Karnataka, 575025, India.
Shreeganesh Subraya HegdeDepartment of Chemistry, National Institute of Technology Karnataka, Surathkal, Mangalore, Karnataka, 575025, India.
Mohammed Muzaffar-Ur-RehmanMedicinal Chemistry Research Laboratory, Department of Pharmacy, Birla Institute of Technology and Science Pilani, Pilani Campus, Pilani, Rajasthan, 333031, India.
Chandra Sekhar Kondapalli Venkata GowriDepartment of Chemistry, Birla Institute of Technology and Science Pilani, Hyderabad Campus, Jawahar Nagar, Kapra Mandal, Hyderabad, Telangana, 500078, India.
Udayakumar DalimbaDepartment of Chemistry, National Institute of Technology Karnataka, Surathkal, Mangalore, Karnataka, 575025, India.
Vijjulatha MangaMedicinal Chemistry Laboratory, Department of Chemistry, Osmania University, Hyderabad, Telangana, 500 076, India. Vijjulathamanga@gmail.com.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Cyclin-dependent kinase 9 (CDK9) is a transcription-regulating serine/threonine kinase, and its dysregulation drives tumour initiation, thereby establishing CDK9 inhibition as a mechanistically validated and therapeutically attractive strategy for treating diverse malignancies. In this study, a comprehensive computational strategy was utilized to identify novel CDK9 inhibitors. A pharmacophore-based virtual screening was implemented in combination with atom-based 3D-QSAR, molecular docking, binding free energies, in silico ADME, and MD simulation studies. A statistically validated five-point pharmacophore model (ADHRR) was developed and demonstrating strong predictive performance (R

Indexed as

Antineoplastic AgentsCyclin-Dependent Kinase 9Protein Kinase InhibitorsCell Line, TumorDrug Screening Assays, AntitumorHumansMolecular Docking SimulationMolecular Dynamics SimulationPharmacophoreQuantitative Structure-Activity RelationshipAntineoplastic AgentsCDK9 protein, humanCyclin-Dependent Kinase 9Protein Kinase Inhibitors3D-QSARMD simulation and anticancer activityMolecular dockingPharmacophore-based virtual screening

Identifiers

PMID42049837
PMCPMC13315568

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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.