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

Firdous Fatima, Priyanshu Nema, Anushka Garhwal, Sushil Kumar Kashaw

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Article in Medicinal chemistry (Shariqah (United Arab Emirates)), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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Recent Advances in the Medicinal Chemistry of Cancer (Part II).Medicinal chemistry (Shariqah (United Arab Emirates)) · 2025
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4 authors.

Firdous FatimaIntegrated Drug Discovery Research Laboratory, Department of Pharmaceutical Sciences, Dr Harisingh Gour University (A Central University), University Road, Sagar, Madya Pradesh, 470003, India.

Priyanshu NemaIntegrated Drug Discovery Research Laboratory, Department of Pharmaceutical Sciences, Dr Harisingh Gour University (A Central University), University Road, Sagar, Madya Pradesh, 470003, India.

Anushka GarhwalIntegrated Drug Discovery Research Laboratory, Department of Pharmaceutical Sciences, Dr Harisingh Gour University (A Central University), University Road, Sagar, Madya Pradesh, 470003, India.

Sushil Kumar KashawIntegrated Drug Discovery Research Laboratory, Department of Pharmaceutical Sciences, Dr Harisingh Gour University (A Central University), University Road, Sagar, Madya Pradesh, 470003, India.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

introductionCasein 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.

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

resultsThe 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 Xray crystal structures of Human protein kinase CK2 alpha in complex with ferulic aldehyde.

conclusionAlso, 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

Indexed as

Antineoplastic AgentsCasein Kinase IICurcuminMolecular Docking SimulationProtein Kinase InhibitorsQuantitative Structure-Activity RelationshipHumansMolecular StructurePharmacophoreAntineoplastic AgentsCasein Kinase IICurcuminProtein Kinase Inhibitors3D-QSARCancercasein kinase-2.curcuminpharmacophorevirtual screening

Identifiers

PMID39917934

DOI10.1371/journal.pcbi.1007680

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