Posters
Presentation Type
Poster
Discipline Track
Biomedical ENGR/Technology/Computation
Abstract Type
Research/Clinical
Abstract
Background: Oral cancer is one of the most feared diseases in the world, as well as India's second leading cause of death. Several studies have found that the upregulation and downregulation of various tumour suppressor genes, such as Parkin gene, are linked to cancer pathogenesis. So, numerous therapeutic options are available to combat this disease; however, due to their drawbacks and side effects, it is necessary to find alternatives, such as medicinal plants. As a result of their low toxicity and immense nutraceutical value, plants and their extracts have proven critical in treating and managing a variety of cancers, including oral cancer. Fenugreek (Trigonella foenum-graecum), considered to be one of the earliest effective medicinal plants and commonly used spices in Indian cooking. This plant has numerous valuable properties against a variety of diseases such as arthritis, bronchitis, wounds, abscesses, digestive disorders, and cancer.
Methods: Using molecular docking, dynamic and simulation approaches with Parkin gene in oral cancer, we investigated the possibility of understanding the mechanism underlying the anti-cancerous activity of the bioactive compound of fenugreek seeds.
Results: The findings investigated the interaction of the bioactive compound trigoneoside IB in fenugreek seeds with Parkin gene, resulting in higher molecular dock scores (-8.6 Kcal/mol), stable molecular dynamics (MD) simulation results, and lower binding energy calculations.
Conclusion: The computational results show that the fenugreek seed compound trigoneoside IB could be an effective drug candidate for treating oral cancer. As a result, additional research is required to validate and prove these findings by in vivo studies.
Academic/Professional Position
Fellow
Recommended Citation
Kumari, Rashmi; Kumari, B.; Khan, B.; Ram, S.; and Rizvi, M. M. A., "Using Molecular Docking, Dynamics, and Simulation to Investigate the Role of Trigonella foenum-graecum Interaction with Parkin gene in the Prevention of Oral Cancer" (2024). Research Symposium. 101.
https://scholarworks.utrgv.edu/somrs/2023/posters/101
Included in
Using Molecular Docking, Dynamics, and Simulation to Investigate the Role of Trigonella foenum-graecum Interaction with Parkin gene in the Prevention of Oral Cancer
Background: Oral cancer is one of the most feared diseases in the world, as well as India's second leading cause of death. Several studies have found that the upregulation and downregulation of various tumour suppressor genes, such as Parkin gene, are linked to cancer pathogenesis. So, numerous therapeutic options are available to combat this disease; however, due to their drawbacks and side effects, it is necessary to find alternatives, such as medicinal plants. As a result of their low toxicity and immense nutraceutical value, plants and their extracts have proven critical in treating and managing a variety of cancers, including oral cancer. Fenugreek (Trigonella foenum-graecum), considered to be one of the earliest effective medicinal plants and commonly used spices in Indian cooking. This plant has numerous valuable properties against a variety of diseases such as arthritis, bronchitis, wounds, abscesses, digestive disorders, and cancer.
Methods: Using molecular docking, dynamic and simulation approaches with Parkin gene in oral cancer, we investigated the possibility of understanding the mechanism underlying the anti-cancerous activity of the bioactive compound of fenugreek seeds.
Results: The findings investigated the interaction of the bioactive compound trigoneoside IB in fenugreek seeds with Parkin gene, resulting in higher molecular dock scores (-8.6 Kcal/mol), stable molecular dynamics (MD) simulation results, and lower binding energy calculations.
Conclusion: The computational results show that the fenugreek seed compound trigoneoside IB could be an effective drug candidate for treating oral cancer. As a result, additional research is required to validate and prove these findings by in vivo studies.