Ergot Alkaloids against SARS-COV-2 Main Protease

I.V. Ferrari¹

Section:Research Paper, Product Type: Journal-Paper
Vol.9 , Issue.6 , pp.110-114, Dec-2021

Online published on Dec 31, 2021

Copyright © I.V. Ferrari . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

View this paper at   Google Scholar | DPI Digital Library

XML View     PDF Download

How to Cite this Paper

Abstract :
The present study based on the Docking approach it focused on Ergot alkaloids for instance Ergotamine, Dihydroergotamine, Ergocristine, and Dihydroergocristine, which they obtained excellent results of both Binding Energy, of about -11,29 kcal mol -1; -12,16 kcal mol -1; -12,03 kcal mol -1 and -12,2 kcal mol -1, respectively and in terms of estimation of inhibitory constants Ki (5,30 nM, 1,22 nM 1,52 nM, and 1, 14 nM, respectively. This has led to the conclusion, that they could be excellent candidates against SARS-COV-2 M protease, even though further in vitro and in vivo studies are needed to confirm this preliminary analysis.

Key-Words / Index Term :
Docking analysis, Ergotamine and Dydroergotamine, M-pro

References :
[1] Campos, D., Fulco, U. L., de Oliveira, C., and Oliveira, J. “ SARS-CoV-2 virus infection: Targets and antiviral pharmacological strategies”, Journal of evidence-based medicine, Vol. 13, Issue. 4, pp.255–260 , 2020. https://doi.org/10.1111/jebm.12414.
[2] Huang, F., Li, Y., Leung, E. L., Liu, X., Liu, K., Wang, Q., Lan, Y., Li, X., Yu, H., Cui, L., Luo, H., and Luo, L. “ A review of therapeutic agents and Chinese herbal medicines against SARS-COV-2 (COVID-19). Pharmacological research, Vol.158, pp.104929 , 2020. https://doi.org/10.1016/j.phrs.2020.104929.
[3] Clementi, N., Scagnolari, C., D`Amore, A., Palombi, F., Criscuolo, E., Frasca, F., Pierangeli, A., Mancini, N., Antonelli, G., Clementi, M., Carpaneto, A., andFilippini, A. “Naringenin is a powerful inhibitor of SARS-CoV-2 infection in vitro. Pharmacological research, Vol.163, pp.105255, 2021. https://doi.org/10.1016/j.phrs.2020.105255.
[4] Beeraka, N. M., Tulimilli, S. V., Karnik, M., Sadhu, S. P., Pragada, R. R., Aliev, G., & Madhunapantula, S. “The Current Status and Challenges in the Development of Vaccines and Drugs against Severe Acute Respiratory Syndrome-Corona Virus-2 (SARS-CoV-2). BioMed research international, Vol.2021, pp. 8160860, 2021. https://doi.org/10.1155/2021/8160860.
[5] Ferreira, L. G., Dos Santos, R. N., Oliva, G., and Andricopulo, A. D. “Molecular docking and structure-based drug design strategies”, Molecules (Basel, Switzerland), Vol.20, Issue.7 , pp. 13384–13421, 2015. https://doi.org/10.3390/molecules200713384.
[6] Lohning, A. E., Levonis, S. M., Williams-Noonan, B., and Schweiker, S. S. “A Practical Guide to Molecular Docking and Homology Modelling for Medicinal Chemists”, Current topics in medicinal chemistry, Vol.17, Issue.18 , pp. 2023–2040, 2017. https://doi.org/10.2174/1568026617666170130110827.
[7] Pettersen, E. F., Goddard, T. D., Huang, C. C., Couch, G. S., Greenblatt, D. M., Meng, E. C., and Ferrin, T. E. “ UCSF Chimera--a visualization system for exploratory research and analysis”, Journal of computational chemistry, Vol. 25, Issue.13 , pp. 1605–1612, 2004. https://doi.org/10.1002/jcc.20084.
[8] Valdés-Tresanco, M. S., Valdés-Tresanco, M. E., Valiente, P. A., and Moreno, E. “ AMDock: a versatile graphical tool for assisting molecular docking with Autodock Vina and Autodock4”, Biology direct, Vol.15, Issue. 1, pp. 12, 2020. https://doi.org/10.1186/s13062-020-00267-2.
[9] Forli, S., Huey, R., Pique, M. E., Sanner, M. F., Goodsell, D. S., and Olson, A. J. “ Computational protein-ligand docking and virtual drug screening with the AutoDock suite”, Nature protocols, Vol.11, Issue.5, pp.905–919, 2016. https://doi.org/10.1038/nprot.2016.051.
[10] Silberstein, S. D., and McCrory, D. C. “ Ergotamine and dihydroergotamine: history, pharmacology, and efficacy”, Headache: The Journal of Head and Face Pain, Vol.43, Issue.2, pp.144-166, 2003.
[11] Lei, X., Yu, J., Niu, Q., Liu, J., Fraering, P. C., and Wu, F. “ The FDA-approved natural product dihydroergocristine reduces the production of the Alzheimer’s disease amyloid-? peptides”, Scientific reports, Vol.5 Issue.1, pp.1-11, 2015.
Roquebert, J., and Demichel, P. “ Agonist/antagonist activity of ergocristine at alpha-adrenoceptors in the rat”,Fundamental & clinical pharmacology, Vol.1, Issue.1, 23-33, 1987.