Flavonoids Docked into Several Target Proteins Associated with Cancer: A Molecular Docking Study

Mohd F. A. Ghani1,2, Nazefah A. Hamid1, Noraziah Nordin1*
1Department of Basic Medical Sciences 1, Faculty of Medicine & Health Sciences, Universiti Sains Islam Malaysia, 71800, Nilai, Negeri Sembilan Malaysia
2School of Pharmacy, KPJ Healthcare University College, Kota Seriemas, 71800, Nilai, Negeri Sembilan, Malaysia

Corresponding Author: [email protected] ; Tel: +606-7985002
Recieved Date: 26 January 2021; Accepted Date: 23 December 2021; Published Date: 04 January
Citation: Ghani MFA. Hamid NA, Nordin N. Flavonoids Docked into Several Target Proteins Associated with Cancer: A Molecular Docking Study. Trop J Nat Prod Res. 2021; 5(12): 2057-2062 http://www.doi.org/10.26538/tjnpr/v5i12.2
© 2021 Ghani et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

The emergence of new drug discovery for cancer treatment is vital and continuously gaining global attention. Although the discovery and development of a new drug takes a long time, the efforts should be retained. Successful findings could be repeated for cancer therapy from natural compounds by investigating flavonoids from molecular docking as the initial study towards the drug development process. Flavonoids derived from plants are believed to have the capability to interact with cancer-related proteins. The present study aims to identify the most favourable cancer-related proteins to be targeted by selected flavonoids through molecular docking simulation. In this study, selected flavonoids from different classes have been docked with several targeted proteins which are involved in cell death, survival, and proliferation, such as death receptors 4 and 5 (DR4 and DR5), epidermal growth factor receptor (EGFR) and farnesyltransferase (FTase). Of all the proteins tested for docking simulation, EGFR protein is among the best-targeted proteins compared to other proteins with the lowest binding energies for each flavonoid, ranging from -9.1 to -8.4 kcalmol-1. Meanwhile, myricetin (7) exhibited the strongest binding affinity for three proteins, including EGFR, FTase and DR5. On the other hand, DR4 protein has shown interaction favourably with flavone (5) with the binding affinity of -8.0 kcalmol-1. The docking results suggest that the selected flavonoids generally have good binding affinities and interactions with cancer-target proteins, which could be proposed as inhibitors of targeted-proteins in cancer therapy.

Keywords: Flavonoids, Docking, DR4, DR5, EGFR, Farnesyltransferase.
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ISSN: 2616-0684 (Print)
ISSN: 2616-0692 (Online)
DOI: 10.26538/tjnpr
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