Computational simulation of inhibitory effects of curcumin, retinoic acid and their conjugates on GSK-3 beta

  • Hemanshi Mishra
  • Rajesh Kumar KesharwaniEmail author
  • Dev Bukhsh Singh
  • Sandeep Tripathi
  • Shiv Kumar DubeyEmail author
  • Krishna Misra
Original Article


Turmeric, since in ancient Indian traditional medicinal system, has been implicated for its therapeutic and chemopreventive properties against a broad spectrum of diseases. Curcumin, the active polyphenol from turmeric, helps to obstruct the growth of many types of cancers at various stages which include prostrate, melanoma, breast, brain tumor, pancreatic, leukemia, etc. The initiation and recurrence of cancer have been attributed to few mutated cells in bulk of tumor called as cancer stem cells which have the capacity of self-renewal and differentiation. Glycogen synthase kinase-3 beta (GSK-3B) is a multifunctional serine/threonine protein kinase, originally found in mammals, an important component of diverse signaling pathways, dysregulation of which leads to affect the cancer stem cell properties. The nutritional- and phytochemical-based dietary interventions may complement current chemotherapy to prevent recurrence and relapse of cancer. The objective of present study is to investigate the effect of retinoic acid and curcumin–retinoic acid conjugates against GSK-3B protein. The in silico results indicate that molecule 3 (curcumin–retinoic acid conjugates) might be a potent inhibitor of GSK-3B and a novel future drug candidate for the treatment of cancer.


GSK-3B Curcumin Docking Cancer Computational Polyphenols 



One of the authors, Rajesh K. Kesharwani, is thankful to Prof. Krishna Misra, Honorary Professor, Indian Institute of Information Technology, Allahabad, for her kind suggestion for completion of the work.

Compliance with ethical standards

Conflict of interest

The authors report no conflict of interest.


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Copyright information

© Springer-Verlag GmbH Austria, part of Springer Nature 2019

Authors and Affiliations

  • Hemanshi Mishra
    • 1
  • Rajesh Kumar Kesharwani
    • 1
    Email author
  • Dev Bukhsh Singh
    • 2
  • Sandeep Tripathi
    • 2
  • Shiv Kumar Dubey
    • 3
    Email author
  • Krishna Misra
    • 4
  1. 1.Department of Advanced Science and TechnologyNIET, Nims University RajasthanJaipurIndia
  2. 2.Department of Biotechnology, Institute of Biosciences and BiotechnologyChhatrapati Shahu Ji Maharaj UniversityKanpurIndia
  3. 3.Department of Biochemistry, College of Basic Sciences and HumanitiesG.B. Pant University of Agriculture and TechnologyPantnagarIndia
  4. 4.Division of Applied Science and IRCBIndian Institute of Information TechnologyAllahabadIndia

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