Computational Molecular Docking Analysis and Visualisation of Anthocyanins for Anticancer Activity

  • Mahankali Sravani Kakatiya University
  • Akash Kumaran Department of Biotechnology, Sri Ventakeswara College of Engineering
  • Aditi Tulshiram Dhamdhere Department of Microbiology, Karama Veer bhauraopatil College
  • Nachimuthu Senthil Kumar Department of Biotechnology, Mizoram University
Keywords: Molecular Docking, Anthocyanidins, Anti-cancer

Abstract

Various invitro and computational methods were implemented to evaluate the anticancer potential of anthocyanidins, namely cyanidin, malvidin, delphinidin, peonidin, pelargonidin, and petunidin. These anthocyanidins were docked with CDK-2, CDK-6 and IGF-1R kinase proteins. Additionally, known inhibitors (KIs) such as SU9516, Palbociclib, OSI-906 are compared with their respective macromolecules, including, CDK-2, CDK-6 and IGF-1R kinase, in to compare results of the study based on Lipinski rule of 5.  The Auto Dock Tool (Autodock 4) was used for molecular docking, and the docked complex compounds were visualised and interpreted using the Bio via Discovery Studio 2020 client. The Docking results obtained showed a very good inhibitory binding to almost all the selected cancer proteins, and these compounds might be a potential drug molecule.

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Published
2021-02-08
How to Cite
Mahankali Sravani, Akash Kumaran, Aditi Tulshiram Dhamdhere, & Nachimuthu Senthil Kumar. (2021). Computational Molecular Docking Analysis and Visualisation of Anthocyanins for Anticancer Activity. International Journal for Research in Applied Sciences and Biotechnology, 8(1), 154-161. https://doi.org/10.31033/ijrasb.8.1.18