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image of Exploring Structural Requirement of Curcumin-Based CK2 Inhibitors as Anticancer Agents: 3D-QSAR, Pharmacophore Modeling, Virtual 
Screening, and Molecular Docking

Abstract

Introduction

Casein Kinase 2 (CK2), discovered as one of the earliest protein kinases, is a ubiquitous Ser/Thr protein kinase-specific to acidic environments. CK2 has been implicated in regulating diverse cellular processes and has been linked to the onset of various diseases, including cancer.

Method

Consequently, modulating CK2 function has emerged as a potential therapeutic strategy. However, currently, available CK2 inhibitors or modulators often lack sufficient specificity and potency.

Results

The results were validated through QSAR of curcumin derivatives, Pharmacophore modeling, virtual screening performed for filtered curcumin-like featured derivatives from the database, and Molecular Docking approaches. Since there is a solved crystal structure of high-resolution X-ray crystal structures of Human protein kinase CK2 alpha in complex with ferulic aldehyde.

Conclusion

Also, structure-based virtual screening was performed against a total of 3253 compounds from different libraries, and only the top 4 best-hit compounds with exceptional docking scores exceeding >-7 kcal/mol (more than 7 kcal/mol) were screened and analyzed. However, to validate their therapeutic potential, these compounds require in-vitro evaluation to assess their CK2 targeting ability.

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2025-03-17
2025-07-13

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/content/journals/mc/10.2174/0115734064330612241121071830
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Exploring Structural Requirement of Curcumin-Based CK2 Inhibitors as Anticancer Agents: 3D-QSAR, Pharmacophore Modeling, Virtual 
Screening, and Molecular Docking
Bentham Science Publishers ; https://doi.org/10.2174/0115734064330612241121071830
/content/journals/mc/10.2174/0115734064330612241121071830
/content/journals/mc/10.2174/0115734064330612241121071830
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  • Article Type:     Research Article
Keywords: Casein Kinase-2 ; Cancer ; Pharmacophore ; 3D-QSAR ; Virtual Screening ; Curcumin

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