Computational Molecular Docking Analysis and Visualisation of Anthocyanins for Anticancer Activity
Keywords:
Molecular Docking, Anthocyanidins, Anti-cancerAbstract
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.
Downloads
References
Wang, L.-S., & Stoner, G. D. (2008). Anthocyanins and their role in cancer prevention. Cancer Letters, 269(2), 281–290. https://doi.org/10.1016/j.canlet.2008.05.020
Benet, L. Z., Hosey, C. M., Ursu, O., & Oprea, T. I. (2016). BDDCS, the Rule of 5 and drugability. Advanced Drug Delivery Reviews, 101, 89–98. https://doi.org/10.1016/j.addr.2016.05.007
Sharma, V., Sharma, P. C., & Kumar, V. (2016). In Silico Molecular Docking Analysis of Natural Pyridoacridines as Anticancer Agents. Advances in Chemistry, 2016, 1–9. https://doi.org/10.1155/2016/5409387
Welch, C., Wu, Q., & Simon, J. (2008). Recent Advances in Anthocyanin Analysis and Characterization. Current Analytical Chemistry, 4(2), 75–101. https://doi.org/10.2174/157341108784587795
McGhie, T. K., & Walton, M. C. (2007). The bioavailability and absorption of anthocyanins: Towards a better understanding. Molecular Nutrition & Food Research, 51(6), 702–713. https://doi.org/10.1002/mnfr.200700092
Lin, B.-W., Gong, C.-C., Song, H.-F., & Cui, Y.-Y. (2017). Effects of anthocyanins on the prevention and treatment of cancer: Anthocyanins and prevention & treatment of cancer. British Journal of Pharmacology, 174(11), 1226–1243. https://doi.org/10.1111/bph.13627
Liu, H., Jiang, W., & Xie, M. (2010). Flavonoids: Recent Advances as Anticancer Drugs. Recent Patents on Anti-Cancer Drug Discovery, 5(2), 152–164. https://doi.org/10.2174/157489210790936261
Cooke, D., Steward, W. P., Gescher, A. J., & Marczylo, T. (2005). Anthocyans from fruits and vegetables – Does bright colour signal cancer chemopreventive activity? European Journal of Cancer, 41(13), 1931–1940. https://doi.org/10.1016/j.ejca.2005.06.009
Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., & Olson, A. J. (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry, 30(16), 2785–2791. https://doi.org/10.1002/jcc.21256
BIOVIA DS, Dsme R. San Diego: Dassault Systèmes.
Morris, G. M., Huey, R., & Olson, A. J. (2008). Using AutoDock for Ligand‐Receptor Docking. Current Protocols in Bioinformatics, 24(1). https://doi.org/10.1002/0471250953.bi0814s24
Martin, Y. C. (2005). A Bioavailability Score. Journal of Medicinal Chemistry, 48(9), 3164–3170. https://doi.org/10.1021/jm0492002
Downloads
Published
How to Cite
Issue
Section
License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.