Document Type : Original Research Article


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



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


  • 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.


Main Subjects

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