Identification of corticosteroids as potential inhibitor against glycolytic enzyme hexokinase II role in cancer glycolysis pathway: a molecular docking study

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Research Articles | Published:

Print ISSN : 0970-4078.
Online ISSN : 2229-4473.
Pub Email:
Doi: 10.1007/s42535-022-00564-3
First Page: 173
Last Page: 180
Views: 73

Keywords: Corticosteroid drugs, Cancer, Metabolic enzymes, Molecular docking, Protein–ligand interaction


Malignant cells have a significant up-regulation of enzymes that control their bioenergetics and biosynthetic machinery, which is emerging as a cancer hallmark. As a result, new anticancer therapies have centered on targeting metabolic enzymes, resulting in the identification of specific metabolic inhibitors. Corticosteroid medicines (BMS, CS, DMS, HCS, MPS, and PS) are one of these inhibitors, having a broad range of anticancer action due to their ability to inhibit cancer. The molecular characterization of its binding to a wide range of target enzymes, on the other hand, remains mainly elusive. As a result, in the current study, we used molecular modeling, docking and interaction studies to investigate the molecular nature of corticosteroid compounds with important key target enzyme hexokinase II of glycolysis. A comparative analysis of the docking scores with respect to the corticosteroid drugs strongly indicated that both derivatives display efficient binding strength to this target. Furthermore, ADME/T analyses of the drug-likeness of six corticosteroid compounds revealed that all these medicines met desirable drug-like characteristics. The findings of this study shed light on the molecular properties of six corticosteroid medications binding to hexokinase II, which could help in the development and optimization of cancer therapy regimens involving these drugs.

Corticosteroid drugs, Cancer, Metabolic enzymes, Molecular docking, Protein–ligand interaction

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The authors acknowledge the support of Multiscale Simulation Research Center (MSRC), Manipal University Jaipur for computational work. AKV acknowledges Dr. Ramdas Pai fellowship from Manipal University Jaipur.

Author Information

Verma Abhishek Kumar
Structural Biology & Bioinformatics Laboratory, Department of Biosciences, Manipal University Jaipur, Jaipur, India

Srivastava Vijay Kumar
Amity Institute of Biotechnology, Amity University Rajasthan, Jaipur, India

Srivastava Sandeep Kumar
Structural Biology & Bioinformatics Laboratory, Department of Biosciences, Manipal University Jaipur, Jaipur, India