Analyzing the role of phytochemicals in targeting drug transporter protein ABCC6 using molecular docking and molecular dynamics simulations

Authors

  • Heena Pandya Department of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, India
  • Chirag N. Patel Department of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, India
  • Mansi Bhavsar Department of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, India
  • Pujan N. Pandya Department of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, India
  • Saumya K. Patel Department of Botany, Bioinformatics and Climate Change Impacts Management, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, India
  • Rakesh M. Rawal Department of Life Sciences, University School of Sciences, Gujarat University, Ahmedabad-380009, Gujarat, India

Abstract

Triple negative breast cancer (TNBC) is an aggressive breast cancer subtype that lacks hormonal receptors. This reduces the therapeutic options for TNBC patients creating more focus on chemotherapy. Drug resistance has posed as a major hurdle in treating TNBC patients. Deregulation of drug transporter proteins is one of major factors that cause resistance to chemotherapeutic drugs. In this study, ABCC6 a drug transporter protein that is found dysregulated in several resistant cancer cells has been docked with natural compounds or phytochemicals with known anti-cancer activities. Subtrifloralactone G, a withanolide extracted from Deprea subtriflora is found to show highest binding energy with ABCC6 protein. Molecular dynamics simulations further prove the stability of the ABCC6 protein- Subtrifloralactone G ligand complex. ADMET analysis shows that phytochemical Subtrifloralactone G can be used as an anti-cancer therapeutic drug in treating resistant cancer cells. The study mainly focuses on the role of phytochemicals in treating resistant TNBC cells.

Keywords:

TNBC, Drug resistance, Phytochemicals, Molecular docking, Molecular dynamics simulations, ADMET

DOI

https://doi.org/10.25004/IJPSDR.2020.120310

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Published

30-05-2020
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How to Cite

“Analyzing the Role of Phytochemicals in Targeting Drug Transporter Protein ABCC6 Using Molecular Docking and Molecular Dynamics Simulations”. International Journal of Pharmaceutical Sciences and Drug Research, vol. 12, no. 3, May 2020, pp. 275-81, https://doi.org/10.25004/IJPSDR.2020.120310.

Issue

Volume 12, Issue 3, 2020

Section

Research Article

How to Cite

“Analyzing the Role of Phytochemicals in Targeting Drug Transporter Protein ABCC6 Using Molecular Docking and Molecular Dynamics Simulations”. International Journal of Pharmaceutical Sciences and Drug Research, vol. 12, no. 3, May 2020, pp. 275-81, https://doi.org/10.25004/IJPSDR.2020.120310.