New hope as study finds that natural compounds can inhibit Monkeypox (Mpox) virus

Medical News: Phytochemicals Salsoline, Genistein, Kojic acid and Naringenin can inhibit A42R profilin-like protein of Mpox virus
With the re-emergence of Monkeypox virus (MPV) posing a global health challenge, scientists are continually searching for effective treatments. Current antiviral drugs like Tecovirimat have shown some potential, but their effectiveness and availability remain limited. As Monkeypox cases spread worldwide, the need for alternative treatments becomes urgent. A recent study led by researchers from institutions across Saudi Arabia and Morocco explored natural compounds that could inhibit the monkeypox virus, offering new hope for a breakthrough. This Medical News report discusses the findings in detail, focusing on four natural compounds that have shown promising results in in silico studies.


Study finds that natural compounds can inhibit Monkeypox (Mpox) virus

The Study and Its Focus
In this innovative study, researchers explored the antiviral potential of natural compounds against the Monkeypox virus. The team collected natural molecules from Eximed Laboratory and used advanced computational techniques, including molecular docking and ADMET analysis, to examine their interaction with the A42R Profilin-like protein of Monkeypox virus. This particular protein was chosen due to its highly conserved nature, making it an ideal target for antiviral therapies.
 
The study's lead researchers, from institutions such as the University Sidi-Mohamed-Ben-Abdellah in Fez and King Saud University in Riyadh, aimed to discover if any of the natural compounds could outperform Tecovirimat in inhibiting the virus.
 
Key Findings: Promising Natural Compounds
Four natural compounds stood out in the study: Salsoline derivatives, Genistein, Semisynthetic derivative of Kojic acid, and Naringenin. These compounds, when tested using molecular docking techniques, demonstrated strong binding affinities to the A42R protein. Interestingly, their binding strengths ranged from -8.9 to -10 kcal/mol, which is more substantial than the binding affinity of Tecovirimat. This indicates that these natural compounds could potentially be more effective in inhibiting the virus.
 
The Salsoline derivative, in particular, exhibited the highest interaction with the A42R protein, forming robust hydrogen bonds. This was confirmed through molecular dynamic simulations, which evaluated the stability of the protein-ligand interaction over time. The simulation results showed that the Salsoline derivative formed three hydrogen bonds with key residues of the A42R protein, suggesting a strong and stable interaction. Genistein, Naringenin, and the semisynthetic derivative of Kojic acid also showed favorable results, making them potential candidates for further testing.
 
Understanding the Importance of A42R Protein
The A42R Profilin-like protein plays a critical role in the replication and assembly of the Monkeypox virus. Despite its significance, very few studies have focused on targeting th is protein for antiviral treatment. The team behind this research used a high-resolution 3D structure of the protein to analyze how different compounds might inhibit its activity. The A42R protein's highly conserved nature makes it an attractive target for developing new drugs, as any successful inhibitor could potentially work against a wide variety of monkeypox strains.
 
By using in silico methods, which involve computer simulations, the researchers could test thousands of compounds efficiently. While the results are promising, it is important to note that this approach is just the first step. The compounds still need to undergo further experimental validation before they can be considered for clinical use.
 
ADMET Predictions: Safety and Efficacy Considerations
In addition to testing the antiviral properties of the compounds, the researchers also evaluated their pharmacokinetic properties through ADMET analysis, which stands for Absorption, Distribution, Metabolism, Excretion, and Toxicity. This analysis helps to predict how a compound will behave in the human body, including its safety and potential side effects.
 
All four compounds showed favorable ADMET properties, indicating that they are likely to be absorbed and metabolized effectively with minimal toxicity. For instance, the Salsoline derivative exhibited high oral bioavailability (81%) and excellent blood-brain barrier permeability, making it a strong candidate for further investigation. Genistein, Naringenin, and the semisynthetic derivative of Kojic acid also showed promising pharmacokinetic profiles, though they will still require further testing.
 
Comparison with Tecovirimat
Tecovirimat, currently one of the few FDA-approved treatments for Monkeypox, was used as a reference in the study. Molecular docking results revealed that Tecovirimat's binding affinity to the A42R protein was weaker compared to the natural compounds. The study showed that Tecovirimat had a docking score of -3.477 kcal/mol, significantly lower than the scores for the natural compounds, which ranged from -5.278 to -8.9 kcal/mol. This suggests that the natural compounds may be more effective in inhibiting the virus, though further testing is needed to confirm this.
 
Moreover, Tecovirimat's effectiveness has been somewhat limited by its cost and availability. These natural compounds, being derived from readily available sources like plants, could offer a more accessible and affordable alternative. However, it is important to remember that this study was conducted using computational models, and the real-world effectiveness of these compounds still needs to be validated through laboratory experiments and clinical trials.
 
Conclusions: A Step Toward New Treatments
The findings from this study offer a glimmer of hope in the ongoing search for effective Monkeypox treatments. The use of natural compounds like Salsoline derivatives, Genistein, Naringenin, and a semisynthetic derivative of Kojic acid could pave the way for more affordable and accessible antiviral therapies. Their strong binding affinities to the A42R protein, combined with their favorable ADMET profiles, suggest that they are worth exploring further.
 
While the results are promising, the researchers emphasize that further experimental studies are required to validate these findings. If successful, these compounds could eventually be developed into new antiviral drugs, potentially revolutionizing the treatment of Monkeypox and related viral infections.
 
As the world continues to grapple with viral outbreaks, studies like this remind us of the importance of scientific innovation. By leveraging natural compounds and advanced computational techniques, researchers may be on the brink of discovering new, more effective treatments for emerging diseases like Monkeypox.
 
The study findings were published in the peer-reviewed journal: Frontiers in Chemistry.
https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2024.1445606/full
 
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