Document Type : Original Research Article

Authors

1 Chemistry Department - College of Science - Sebha University – Libya

2 Physics Department - College of Science - Sebha University - Libya

3 Biotechnology Research Center - University of Tripoli - Libya

10.22034/ajcb.2021.305568.1094

Abstract

In the present paper, an attempt has been made to study the COVID-19 virus that caused hundreds of thousands of deaths and instigated widespread fear, threatening the world’s most advanced health security. In 2020, natural herbal derivatives are among the drugs tested against the coronavirus pandemic and showed an apparent efficacy. In the present work, We report a systematic study of e-learning by chemical computing the natural herbs have been proposed as a potential antiviral for the treatment of COVID-19 diseases combining DFT and molecular docking calculations Molecular geometries, electronic properties, and molecular electrostatic potential were investigated by using software Hyperchem 08, where the internal energy of seasonal influenza virus and COVID-19   respectively,   (-1678.045 kcal/mol)  and  (-3020 kcal/mol) to find that the difference in energy is twice for seasonal influenza, which makes the kinetic energy high for     COVID-19 Which is attributable to the high temperature and headache for people with it, so that internal energy of the plants used as a temporary treatment (Thyme, Anise, Cinnamon, and Eugenol) respectively (4.056 kcal/mol, -47.40 kcal/mol, -53.83 kcal/mol,  -218.84 kcal/mol) which is anise closest in internal energy of the virus COVID-19 so, remains incomplete, will be as a temporary protector as a reliever in case of infection.   

Graphical Abstract

Computational study of the effectiveness of natural herbal derivatives on COVID-19 virus

Highlights

  • Were able to identify the internal energy of Covid 19 and seasonal influenza and compared them.
  • Were collected a range of natural herbal formulas and also compared them.
  • Were calculated the internal energy of natural herbs and were able to identify which herbs were closer to the inner energy, which is anise.
  • For future study, any researcher is asked to collect herbs in a single computational overlap and to note the internal energy is closer to the energy of Covid 19, because this needs special specifications from large computers with large RAM in order to accommodate as many complexes and organic compositions as possible.

Keywords

Main Subjects

  1. CHEM, E.N.C.H., HyperChem Computational Chemistry, in Practical Guide Theory and Methods, I. Hypercube, CANADA 1996.
  2. Young, D., Computational chemistry: a practical guide for applying techniques to real world problems, John Wiley & Sons, 2004.
  3. "Virus Taxonomy: Release". International Committee on Taxonomy of Viruses (ICTV). March 2019.
  4. A B (xlsx). International Committee on Taxonomy of Viruses (ICTV). October 2018. Archived from the original on 2020.
  5. A B "ICTV Taxonomy history: Orthocoronavirinae". International Committee on Taxonomy of Viruses (ICTV). 2020.
  6. A B, Fan Y, Zhao K, Shi ZL, Zhou. "Bat Coronaviruses in China". Viruses, 11 (2019) 210.
  7. De Groot RJ، Baker SC، Baric R، Enjuanes L، Gorbalenya AE، Holmes KV، Perlman S، Poon L، Rottier PJ، Talbot PJ، Woo PC، Ziebuhr J. "Family Coronaviridae". In AMQ King، E Lefkowitz، MJ Adams، EB Carstens. Ninth Report of the International Committee on Taxonomy of Viruses. Elsevier, Oxford (2011).
  8. Fauquet CM, Fargette D. "International Committee on Taxonomy of Viruses and the 3,142 unassigned species". 2 (2005) 64. doi:10.1186/1743-422X-2-64.
  9. De Groot, R.J., Baker, S.C., Baric, R., Enjuanes, L., Gorbalenya, A.E., Holmes, K.V.,. Family Coronaviridae. In: King, A.M.Q., Adams, M.J., Carstens, E.B., Lefkowitz, E.J. (Eds.), Virus Taxonomy. Elsevier, Amsterdam, (2012) 806–828. This is a book
  10. Masters, P.S., Perlman, S., Coronaviridae. In: Knipe, D.M., Howley, P.M. (Eds.), sixth ed. Fields Virology, vol. 1. Lippincott Williams & Wilkins, Philadelphia, PA, (2013) 825–858.
  11. De Groot, R.J., Cowley, J.A., Enjuanes, L., Faaberg, K.S., Perlman, S., Rottier, P.J.M Snijder EJ, Ziebuhr J, Gorbalenya AE. Order Nidovirales. In: King AMQ, Adams MJ, Carstens EB, Lefkowitz EJ, editors. Virus taxonomy. Ninth report of the international committee on taxonomy of viruses.Elsevier Academic Press, Amsterdam:; (2012) 785–795. This is a book
  12. Drosten, C., G€unther, S., Preiser, W., van der Werf, S., Brodt, H.R., Becker, S, Identification of a novel coronavirus in patients with severe acute respiratory syndrome. N. Engl. J. Med. 348 (2003) 1967-1976.
  13. Thomas G Ksiazek1Dean ErdmanCynthia S GoldsmithSherif R ZakiTeresa PeretShannon EmerySuxiang TongCarlo UrbaniJames A ComerWilina LimPierre E RollinScott F DowellAi-Ee LingCharles D HumphreyWun-Ju ShiehJeannette GuarnerChristopher D PaddockPaul RotaBarry FieldsJoseph DeRisiJyh-Yuan YangNancy CoxJames M HughesJames W LeDucWilliam J BelliniLarry J AndersonSARS Working Group, A novel coronavirus associated with severe acute respiratory syndrome. N. Engl. J. Med. 348(2003) 1953-1966.
  14. Vijay, R., Perlman,. Middle East respiratory syndrome and severe acute respiratory syndrome. Curr. Opin. S, 16 ( 2016) 70–76.
  15. Zaki, A.M., van Boheemen, S., Bestebroer, T.M., Osterhaus, A.D., Fouchier,. Isolation of a novel coronavirus from a man with pneumonia in Saudi Arabia. N. Engl. J. Med R.A., 367 (2012)1814-1820.
  16. Zumla, A., Hui, D.S., Perlman,. Middle East respiratory syndrome. Lancet S, 386 (2015) 386995-1007
  17. Bruce, Alberts, & other. Molecular Biology of the Cell. 4th Ed., Garland Science. Newyork. USA, (2002).
  18. Stahl-Biskup, E; Venskutonis, RP. "27 - Thyme". In Peter, K V (ed.). Handbook of Herbs and Spices. Woodhead Publishing Series in Food Science, Technology and Nutrition. (2012).
  19. A Brief History of Thyme . http://www.history.com/news/hungry-history/a-brief-history-of-thyme (2016-06-09).
  20. S. S. Tawfik, M. I. Abbady, Ahmed M. Zahran and A. M. K. ‎Abouelalla. Therapeutic Efficacy Attained with Thyme ‎Essential Oil Supplementation Throughout γ-irradiated ‎Rats. Egypt. J. Rad. Sci. Applic., 19 (2006) 1-22.
  21. Borugă, O. Jianu, C. Mişcă, C. Goleţ, I. Gruia, A. Horhat, Thymus vulgaris essential oil: chemical composition and antimicrobial activity. Journal of Medicine and Life, 7 (2014) 56–60.
  22. Pierce, Andrea. American Pharmaceutical Association Practical Guide to Natural Medicines. New York (1999).
  23. Grieve, Mrs. Maud. Thyme. A Modern Herbal. www.botanical.com, Archived from the original on (February 23, 2011).
  24. Baynes, T. S., Anise, Encyclopædia Britannica, 2 (9th ed.), New York (1878) 57–58.
  25. The Railway Magazine. https://www.railwaymagazine.co.uk/index/ (1953).
  26. Cinnamon. National Center for Complementary and Integrative Health. National Institutes of Health. https://www.nccih.nih.gov/health/atoz (28 February 2017).
  27. Sell AB, Carline. Anesthetic action of methyleugenol and other eugenol derivatives. Journal of Pharmacology, 14 (1976) 367–77.
  28. Jadhav BK, Khandelwal KR, Ketkar AR, Pisal SS. Formulation and evaluation of mucoadhesive tablets containing eugenol for the treatment of periodontal diseases. Journal of Drug Development and Industrial Pharmacy. 30 (2004) 195–203.
  29. Masters PS. Coronavirus genomic RNA packaging. virology. 537 (2019) 198-207.
  30. Corbett, K. S., SARS-CoV-2 mRNA vaccine designs enable by prototype pathogen preparedness. Journal of Nature 586 (2020) 567-571.
  31. Radiosterilization of medical products and recommended code of practice. International Atomic Energy Agency Vienna(1967).