ArticleTurkish journal of pharmaceutical sciences2020
Molecular Docking Simulation Studies of Curcumin and Its Derivatives as Cyclin-Dependent Kinase 2 Inhibitors.
Article in Turkish journal of pharmaceutical sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 19 citations in OpenAlex.
- Curcumin Delivery Systems: From Importance and Microencapsulation Techniques to Molecular Docking and Dynamics for Rational Formulation Design.Topics in current chemistry (Cham) · 2026Review
- Article
- Advancements in delivery systems for dietary polyphenols in enhancing radioprotection effects: challenges and opportunities.NPJ science of food · 2025Review
- Curcumin Nanoparticles-related Non-invasive Tumor Therapy, and Cardiotoxicity Relieve.Current medicinal chemistry · 2025Review
- Review
- Curcumin in Cancer and Inflammation: An In-Depth Exploration of Molecular Interactions, Therapeutic Potentials, and the Role in Disease Management.International journal of molecular sciences · 2024Review
- Applications of some advanced sequencing, analytical, and computational approaches in medicinal plant research: a review.Molecular biology reports · 2023Review
- In Vitro Inhibition of Xanthine Oxidase Purified from Arthritis Serum Patients by Nanocurcumin and Artemisinin Active Compounds.Molecules (Basel, Switzerland) · 2023Article
- Interactions between curcumin and human salt-induced kinase 3 elucidated from computational tools and experimental methods.Frontiers in pharmacology · 2023Article
- Synthesis and Evaluation of Some New 4Pharmaceuticals (Basel, Switzerland) · 2022Article
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
objectivesCyclin-dependent kinase 2 (CDK2) is a protein that plays a role in regulating the cell cycle and its overexpression contributes to uncontrolled cell proliferation. Inhibition of CDK2 is known to be a mechanism of action of various anti-cancer drugs. Curcumin is an active compound of MATERIALS AND
methodsThe molecular modeling approach consists of receptor and ligand preparation, method validation, pharmacophore modeling, and docking simulation.
resultsThe results of the molecular docking simulation show that the free bonding energy (ΔG) of curcumin and kurkumod 23 and 24 (the best modification of curcumin) are -7.80, -9.15, and -9.36 kcal/mol, respectively. The hydrogen interaction between kurkumod 23 and 24 with CDK occurred on Lys33 residue, which is considered a potential interaction site for CDK2 inhibitor compounds. Pharmacophore modeling showed that kurkumod 23 and 24 have pharmacophore-fit values of 45.20% and 47.26%, respectively.
conclusionThe results of this study indicate that kurkumod 23 and 24 are the best and most potent modifications of curcumin as CDK2 antagonist, based on the interactions that occur between these two derivatives with amino acid residues from the CDK2 receptor.
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