Screening of diverse phytochemicals with Aurora Kinase C protein: An In Silico approach

  • Pujan N Pandya Department of Botany, Bioinformatics and Climate Change Impacts Management, Gujarat University, Ahmedabad-380009, India.
  • Archana U Mankad Department of Botany, Bioinformatics and Climate Change Impacts Management, Gujarat University, Ahmedabad-380009, India.
  • Rakesh M Rawal Department of Life Sciences, Gujarat University, Ahmedabad-380009, India.
  • Kumar S Prasanth Department of Life Sciences, Gujarat University, Ahmedabad-380009, India.

Abstract

Aurora Kinase C, a vital serine-threonine protein Kinase, is an important member of the Aurora Kinase protein family which plays an important role in mitosis is a part of Chromosomal Passenger Complex (CPC).  Aurora Kinase C over expression is found to be linked with several cancer cell lines which demonstrate its oncogenic involvement and activity. Aurora C over expression in certain cancer types makes it an important target to be considered for cancer therapeutics. The present research work focuses on the Aurora Kinase C as an important target for computational studies. The protein model of  Aurora Kinase C, as a proten target on docking with 1500 natural compounds (phytochemicals) reveals  the binding of the natural  ligand 3-beta,23,28-trihydroxy-12-oleanene 23-caffeate belonging to the terpenoid class with highest docking score. This best bound ligand with the protein Aurora Kinase C was chosen for further understanding their protein-ligand interactions at the the molecular level using the molecular dynamic simulation approach. Stability of the protein-ligand complex and its conformation helps in disclosing the potentiality of the best bound ligand to be further chosen as an important small molecule inhibitor that would help playing a lead role in further drug discovery process


Keywords: Aurora Kinase C, Cancer, Phytochemicals, Docking, Molecular Dynamics

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Author Biographies

Pujan N Pandya, Department of Botany, Bioinformatics and Climate Change Impacts Management, Gujarat University, Ahmedabad-380009, India.

Department of Botany, Bioinformatics and Climate Change Impacts Management, Gujarat University, Ahmedabad-380009, India.

Archana U Mankad, Department of Botany, Bioinformatics and Climate Change Impacts Management, Gujarat University, Ahmedabad-380009, India.

Department of Botany, Bioinformatics and Climate Change Impacts Management, Gujarat University, Ahmedabad-380009, India.

Rakesh M Rawal, Department of Life Sciences, Gujarat University, Ahmedabad-380009, India.

Department of Life Sciences, Gujarat University, Ahmedabad-380009, India.

Kumar S Prasanth, Department of Life Sciences, Gujarat University, Ahmedabad-380009, India.

Department of Life Sciences, Gujarat University, Ahmedabad-380009, India.

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How to Cite
Pandya, P. N., Mankad, A. U., Rawal, R. M., & Prasanth, K. S. (2019). Screening of diverse phytochemicals with Aurora Kinase C protein: An In Silico approach. Journal of Drug Delivery and Therapeutics, 9(1-s), 67-74. https://doi.org/10.22270/jddt.v9i1-s.2249