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Computational analysis of the phytocompounds of Mimusops elengi against spike protein of SARS CoV2 – An Insilico model

Sai Ramesh et al., International Journal of Biological Macromolecules, doi:10.1016/j.ijbiomac.2023.125553
Jun 2023  
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In Silico study finding that quercetin and hederagenin showed very high binding affinities for COVID-19 associated receptors MMP9 and IL6.
Sai Ramesh et al., 30 Jun 2023, peer-reviewed, 9 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Computational analysis of the phytocompounds of Mimusops elengi against spike protein of SARS CoV2 – An Insilico model
A Sai Ramesh, S Adarshan, Hamad Lohedan, T Naveen Kumar, M R Thasleema Nasrin, G Aarthi Shree, Yuvaraj Dinakarkumar, Jothi Ramalingam Rajabathar, Muthusamy Karnan
International Journal of Biological Macromolecules, doi:10.1016/j.ijbiomac.2023.125553
The COVID-19 pandemic has been a global health crisis for over three years now, with the virus causing widespread illness and death. The urgent need for safe and effective therapeutic drugs has prompted the exploration of alternative medicine systems such as Ayurveda and Siddha. This study focuses on the potential therapeutic properties of the Ayurvedic plant, Mimusops elengi. In silico techniques were employed to analyze the bioactivity of the plant, including target prediction, gene ontology analysis, OMIM analysis, and molecular docking analysis. The results revealed 36 phytocompounds that interacted with 1431 receptors in the human body, and two compounds -hederagenin and quercetin -showed exceptionally high binding affinities toward their corresponding receptors, IL6 and MMP9. These results provide important insight into the potential therapeutic activity of M. elengi and its compounds in combating COVID-19. However, further research and clinical trials are necessary to validate these findings and develop safe and effective drugs. The study highlights the importance of combining traditional medicine with modern scientific methods to find effective treatments for global health challenges.
Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: R. Jothi Ramalingam reports financial support was provided by Researchers Supporting Project. Appendix A. Supplementary data Supplementary data to this article can be found online at https://doi. org/10.1016/j.ijbiomac.2023.125553.
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