IAI CONFERENCE: In silico screening of mint leaves compound (Mentha piperita L.) as a potential inhibitor of SARS-CoV-2
DOI:
https://doi.org/10.46542/pe.2021.212.8186Keywords:
In silico screening, Mentha piperita L., SARS-CoV-2Abstract
Introduction: The novel coronavirus in Wuhan, China, was identified at the end of December 2019 and resulted in a global outbreak. Therefore, it is necessary to perform screening of compounds in herbal plants with antiviral potential against COVID-19. Mint leaves (Mentha piperita L.) were reported as one of the proposed samples, and this study was performed in silico to evaluate the antiviral activity of the content.
Methods:The proposed mechanism of action includes the inhibition of SARS-CoV-2 proteins from binding with the receptor. Subsequently, several receptors associated with SARS-CoV-2 were validated, and the one with the code PDB 5R7Y and an RMSD value of 1.9974 Ã… was obtained using the YASARA application. This study was performed on 15 virtual mint leaves and five previously studied comparison compounds with inhibitory capacity. Therefore, docking started with the PLANTS application, and the results were visualised using PyMol to further identify the amino acids contained in the ligand, while the statistical t-test was used for comparison.
Results: The study results showed the existence of active compounds in mint leaves, including rutin, hesperidin, and isorhoifolin.
References
Bellavite, P., & Donzelli, A. (2020). Hesperidin and SARS-CoV-2: new light on the healthy function of citrus fruits. Antioxidants, 9(8), 742. https://doi.org/10.3390/antiox9080742
Costanzo, M., De Giglio, M. A., & Roviello, G. N. (2020). SARS-CoV-2: recent reports on antiviral therapies based on lopinavir/ritonavir,darunavir/umifenovir,hydroxychloroquine, remdesivir, favipiravir and other drugs for the treatment of the new coronavirus. Current medicinal chemistry, 27(27), 4536-4541. https://doi.org/10.2174/0929867327666200416131117
Chowdhury, K. H., Chowdhury, M., Mahmud, S., Tareq, A. M., Hanif, N. B., Banu, N., ... & Simal-Gandara, J. (2021). Drug Repurposing Approach against Novel Coronavirus Disease (COVID-19) through Virtual Screening Targeting SARS-CoV-2 Main Protease. Biology, 10(1), 2. https://doi.org/10.3390/biology10010002
Gervasoni, S., Vistoli, G., Talarico, C., Manelfi, C., Beccari, A. R., Studer, G., ... & Pedretti, A. (2020). A comprehensive mapping of the druggable cavities within the SARS-CoV-2 therapeutically relevant proteins by combining pocket and docking searches as implemented in pockets 2.0. International journal of molecular sciences, 21(14), 5152. https://doi.org/10.3390/ijms21145152
Handayani T. (2020). Utilization of Mentha Piperita in Soap Making Using the Cold Process Method. XIV (01): 130–6
Huynh, T., Wang, H., & Luan, B. (2020). Structure-based lead optimization of herbal medicine rutin for inhibiting SARS-CoV-2's main protease. Physical Chemistry Chemical Physics, 22(43), 25335-25343. https://doi.org/10.1039/D0CP03867A
Khan, T., Khan, M. A., Ullah, N., & Nadhman, A. (2020). Therapeutic potential of medicinal plants against COVID-19: The role of antiviral medicinal metabolites. Biocatalysis and Agricultural Biotechnology, 101890. https://doi.org/10.1016/j.bcab.2020.101890
Masriadi. (2016). The Effect of Service Quality. Epidemiology of Infectious Diseases. 109, 109–119
Coronaviridae Study Group of the International Committee on Taxonomy of Viruses. (2020). The species Severe acute respiratory syndrome-related coronavirus: classifying 2019-nCoV and naming it SARS-CoV-2. Nature Microbiology 5, 536–544. https://doi.org/10.1038/s41564-020-0695-z
RSCB. 2020. Available at: http://www.rscb.org/
Trevisan, S. C. C., Menezes, A. P. P., Barbalho, S. M., & Guiguer, É. L. (2017). Properties of mentha piperita: a brief review. World J Pharm Med Res, 3(1), 309-13
Torneri, A., Libin, P., Vanderlocht, J., Vandamme, A. M., Neyts, J., & Hens, N. (2020). A prospect on the use of antiviral drugs to control local outbreaks of COVID-19. BMC medicine, 18(1), 1-9. https://doi.org/10.1186/s12916-020-01636-4
Wu Y, Chen C, Chan Y. (2019). The outbreak of COVID-19: An overview. 217–20. https://doi.org/10.1097/JCMA.0000000000000270
