Probing Cancer Protein Inhibition: Unveiling Insights via Molecular Docking and Dynamics Simulation

Author: Pavitra Kathirvel, Bharathi N., Saranya N., Vellaikumar S., Anandhi Venugopal and Sowdhamini

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Abstract

Millet is recognized as a valuable source of energy and protein, renowned for its exceptional nutritional composition enriched composed of micronutrients and phytochemicals. The metabolites from the millet were used against the major cancer receptors of humans. Proso millet, a popular minor millet variety, is known for its potential to contribute to the prevention of chronic illnesses. Limited research has been conducted on the metabolites found in proso millet for potential applications in cancer treatment. The current study focuses on the phytocompounds of Proso millet compounds that could act as cancer inhibitors through molecular docking and simulation studies using BIOVIA Discovery Studio. Eleven different cancer proteins targeting different types of cancer were studied. The findings from this study demonstrate that the metabolite Myricetin displays a robust interaction with eight cancer targets. The lower binding energies observed, particularly with the Epidermal Growth Factor Receptor, indicate a high affinity between myricetin and the target protein. The Molecule-CHARMm force field was used to direct the molecular dynamic simulation, which resulted in significant potential energy reductions, demonstrating successful optimization and system stability. This study reveals the potential of Myricetin as a potent anticancer-promoting activity against cancer.

Keywords

Anticancer, Myricetin, Molecular docking, Molecular dynamic simulation, Proso millet

Conclusion

The phytocompounds in proso millet have the potential to treat and prevent cancer, as well as provide nutritional benefits. Bioactive substances like myricetin, an EGFR protein inhibitor, are discovered through molecular docking studies and show promise for future therapeutic uses. However, more investigation and experimental studies are required to fully confirm myricetin's efficacy and examine its clinical relevance in the treatment of cancer. These initiatives will open the door to utilizing Myricetin's potential as a strong candidate in the search for potent cancer treatments.

References

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How to cite this article

Pavitra Kathirvel, Bharathi N., Saranya N., Vellaikumar S., Anandhi Venugopal and Sowdhamini (2023). Probing Cancer Protein Inhibition: Unveiling Insights via Molecular Docking and Dynamics Simulation. Biological Forum – An International Journal, 15(9): 251-257.