Open AccessComputational Molecular Docking Analysis and Visualisation of Anthocyanins for Anticancer Activity
Author(s) -
M Sravani,
Akash Kumaran,
Aditi Tulshiram Dhamdhere,
Nachimuthu Senthil Kumar
Publication year - 2021
Publication title -
international journal for research in applied sciences and biotechnology
Language(s) - English
Resource type - Journals
ISSN - 2349-8889
DOI - 10.31033/ijrasb.8.1.18
Subject(s) - autodock , delphinidin , petunidin , anthocyanidins , peonidin , docking (animal) , pelargonidin , lipinski's rule of five , cyanidin , cyclin dependent kinase , chemistry , virtual screening , biochemistry , drug discovery , computational biology , biology , in silico , cell cycle , cell , medicine , nursing , flavonoid , gene , antioxidant
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.