Silico study unveils phytochemicals that can target Mpox virus envelope proteins

In the ongoing battle against viral infections, a promising new approach has emerged from a recent in silico study aimed at tackling the monkeypox virus (MPXV). Researchers from the University of Delhi South Campus, Panjab University, and Maitreyi College in New Delhi, India have identified key phytochemicals that show potential in targeting the envelope proteins of the Mpox virus. This Medical News report delves into the study's findings and their potential implications in the fight against Mpox.


Silico study unveils phytochemicals that can target Mpox virus envelope proteins

The Rising Threat of Mpox
Monkeypox, a viral zoonotic disease, has recently garnered global attention due to its increasing spread beyond endemic regions in Africa. The virus, which belongs to the same family as smallpox, causes symptoms similar to smallpox, including fever, rashes, and in severe cases, complications that can lead to death. Despite the availability of vaccines and antiviral treatments, the rapid spread of Mpox, especially in non-endemic countries, has underscored the need for new therapeutic strategies.
 
Phytochemicals: Nature's Answer to Viral Infections
Phytochemicals, naturally occurring compounds found in plants, have long been studied for their medicinal properties. These compounds have shown promise in treating a variety of diseases, including viral infections. Given their wide availability and relatively low cost, phytochemicals have become an attractive option for researchers looking to develop new treatments for emerging viral threats like Mpox.
 
The Focus on Envelope Proteins
The study in question focused on three envelope proteins of the Mpox virus: D13, A26, and H3. These proteins play crucial roles in the virus's ability to infect host cells, making them prime targets for therapeutic intervention. By inhibiting these proteins, the virus's ability to attach to and enter host cells can be significantly reduced, potentially stopping the infection before it starts.
 
In Silico Screening of Phytochemicals
To identify potential inhibitors of these envelope proteins, the research team employed molecular docking and molecular dynamic (MD) simulations. These computational techniques allow scientists to predict how different compounds will interact with the target proteins at the molecular level. The study screened 12 bioactive phytochemicals, known for their antiviral properties, to assess their binding affinity towards the D13, A26, and H3 proteins.
 
Key Findings: Silibinin, Oleanolic Acid, and Ursolic Acid
Among the phytochemicals tested, three stood out for their strong binding affinity to all three envelope proteins: silibinin, oleanolic acid, and ursolic acid. Silibinin, a compound derived from milk thistle, has been previously studied for its anticancer and antioxidant properties. Oleanolic acid and ursolic acid, both pentacyclic triterpenoids found in various plants, have also been recognized for their antiviral, anti-inflammatory, and anticancer effects.
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The binding energies of these compounds were lower than the threshold typically used to determine strong interactions, indicating that they could effectively inhibit the Mpox virus's envelope proteins. This strong binding was supported by both hydrogen bonds and hydrophobic interactions, which are critical for stabilizing the protein-ligand complexes.
 
Stability Confirmed Through Molecular Dynamics Simulations
To further validate their findings, the researchers conducted molecular dynamics simulations. These simulations help predict the stability of the protein-ligand complexes over time, which is essential for determining the potential effectiveness of the compounds in a real-world setting. The results confirmed that the complexes formed by silibinin, oleanolic acid, and ursolic acid were stable, suggesting that these compounds could indeed serve as effective inhibitors of the Mpox virus.
 
Implications for Drug Development
The findings of this study are significant because they provide a foundation for developing new therapeutic strategies against Mpox. By repurposing these phytochemicals, which are already known for their medicinal properties, researchers could potentially fast-track the development of new treatments. This approach is particularly valuable in the context of emerging viral threats, where time is of the essence.

Conclusion
This study highlights the potential of silibinin, oleanolic acid, and ursolic acid as inhibitors of the Mpox virus. The in-silico findings suggest that these phytochemicals could effectively target the virus's envelope proteins, thereby preventing it from infecting host cells. However, further experimental validation is necessary to confirm these results and explore the practical applications of these compounds in clinical settings.
 
The study findings were published on a preprint server in October2022. (Sadly no research teams embarked on further studies on these identified phytochemicals.)
https://www.preprints.org/manuscript/202210.0302/v1
 
Future Directions
While this study provides promising results, it is essential to note that in silico findings need to be supported by laboratory experiments and clinical trials. The next steps would involve testing these compounds in vitro (in the lab) and in vivo (in live organisms) to determine their safety and efficacy in treating Mpox. Additionally, exploring the potential synergistic effects of these compounds when used in combination could lead to even more effective treatments. Randomized clinical trials will ultimately need to be conducted to test the true efficacy of these phytochemicals.
 
In conclusion, this research not only advances our understanding of how phytochemicals can be repurposed to fight viral infections but also underscores the importance of exploring nature's vast chemical library in the search for new medicines. As the world continues to face the threat of emerging infectious diseases, studies like this offer hope for developing safe, effective, and accessible treatments.
 
By targeting the envelope proteins of the Mpox virus, silibinin, oleanolic acid, and ursolic acid could potentially play a crucial role in curbing the spread of this virus. The journey from computational studies to real-world applications is long, but the potential benefits make it a journey worth undertaking.
 
For those interested in staying updated on the latest developments in this field, Thailand Medical News remains a valuable resource.
 
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https://www.thailandmedical.news/news/university-of-wollongong-study-reveals-ginseng-as-a-potential-ally-against-monkeypox-mpox-infections
 
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