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Unravelling Vitamin B12 as a potential inhibitor against SARS-CoV-2: A computational approach
Medha Pandya1,2, Sejal Shah3,4, Dhanalakshmi M5
1The KPES Science College, M.K Bhavnagar University, Bhavnagar, Gujarat, India.
Abstract:
The new severe acute respiratory syndrome coronavirus 2(SARS-CoV-2) is the etiological agent of Coronavirus disease 2019 (COVID-19), which becomes an eventual pandemic outbreak. Lack of proper therapeutic management has accelerated the researchers to repurpose existing drugs with known preclinical and toxicity profiles, which can easily enter Phase 3 or 4 or can be used directly in clinical settings. Vitamins are necessary nutrients for cell growth, function, and development. Furthermore, they play an important role in pathogen defence via cell-mediated responses and boost immunity. Using a computational approach, we intend to identify the probable inhibitory effect of all vitamins on the drug targets of COVID-19. The computational analysis demonstrated that vitamin B12 resulted in depicting suitable significant binding with furin, RNA dependent RNA polymerase (RdRp), Main proteases (Mpro), ORF3a and ORF7a and Vitamin D3 with spike protein and vitamin B9 with non structural protein 3 (NSP3). A detailed examination of vitamins suggests that vitamin B12 may be the component that reduces virulence by blocking furin which is responsible for entry of virus in the host cell. Details from the Molecular Dynamics (MD) simulation study aided in determining vitamin B12 as a possible furin inhibitor.
Insights
Vitamins like B12 show potential in combating COVID-19 by inhibiting key viral targets. Computational analysis suggests Vitamin B12 may block the furin protein, crucial for the virus entering host cells, thus reducing disease severity.
Area of Science:
- Biochemistry
- Virology
- Computational Biology
Background:
- Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) caused the COVID-19 pandemic.
- Repurposing existing drugs and exploring nutritional compounds like vitamins are crucial due to limited therapeutic options.
- Vitamins are essential for cellular functions and immune defense against pathogens.
Purpose of the Study:
- To computationally identify vitamins with potential inhibitory effects on SARS-CoV-2 drug targets.
- To investigate the specific binding interactions of vitamins with critical COVID-19 proteins.
Main Methods:
- Utilized computational approaches to screen all vitamins against COVID-19 targets.
- Performed Molecular Dynamics (MD) simulations to analyze binding interactions and stability.
Main Results:
- Vitamin B12 showed significant binding with multiple SARS-CoV-2 targets, including furin, RNA-dependent RNA polymerase (RdRp), Main Protease (Mpro), ORF3a, and ORF7a.
- Vitamin D3 exhibited binding with the spike protein, and Vitamin B9 with non-structural protein 3 (NSP3).
- MD simulations identified Vitamin B12 as a potential inhibitor of furin, a protein vital for viral entry.
Conclusions:
- Vitamins, particularly Vitamin B12, demonstrate potential as therapeutic agents against COVID-19.
- Vitamin B12's interaction with furin suggests a mechanism for reducing viral entry and virulence.
- Further research into vitamin-based therapies for COVID-19 is warranted.
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