IMR Press / FBL / Volume 27 / Issue 5 / DOI: 10.31083/j.fbl2705152
Open Access Original Research
Simple Theoretical Criterion for Selection of Natural Compounds with Anti-COVID-19 Activity
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1 Biomed Protection, Galveston, TX 77550, USA
2 Laboratory for Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia
3 Department of Pathology, Galveston National Laboratory, University of Texas Medical Branch, 301 University Boulevard, Galveston, TX 77550, USA
*Correspondence: (Veljko Veljkovic)
Academic Editor: Josef Jampilek
Front. Biosci. (Landmark Ed) 2022, 27(5), 152;
Submitted: 31 March 2022 | Revised: 6 April 2022 | Accepted: 12 April 2022 | Published: 11 May 2022
Copyright: © 2022 The Author(s). Published by IMR Press.
This is an open access article under the CC BY 4.0 license.

Background: A novel human coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has become the leading threat to global health. An effective antiviral could not only help those still vulnerable to the virus but could be a critical treatment if a virus emerges toward evading coronavirus disease 2019 (COVID-19) vaccines. Despite the significant efforts to test already-approved drugs for their potential to kill the virus, researchers found very few actually worked. Methods: The present report uses the electronic molecular descriptors, the quasi-valence number (AQVN), and the electron-ion interaction potential (EIIP), for the analysis of natural compounds with proven therapeutic activity against the COVID-19. Results: Based on the analysis of the electronic properties of natural compounds which are effective against SARS-CoV-2 virus the simple theoretical criterion for the selection of candidate compounds for the treatment of COVID-19 is proposed. Conclusions: The proposed theoretical criterion can be used for the identification and optimization of new lead compounds for the treatment of the COVID-19 disease and for the selection of the food and food supplements which could have a beneficial effect on COVID-19 patients.

natural compounds
secondary metabolites
electron-ion interaction potential
average quasi-valence number
Fig. 1.
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