Simple Theoretical Criterion for Selection of Natural Compounds with Anti-COVID-19 Activity

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@biomedprotection.com (Veljko Veljkovic)
Academic Editor: Josef Jampilek

Front. Biosci. (Landmark Ed) 2022, 27(5), 152; https://doi.org/10.31083/j.fbl2705152

Submitted: 31 March 2022 | Revised: 6 April 2022 | Accepted: 12 April 2022 | Published: 11 May 2022

This is an open access article under the CC BY 4.0 license.

Abstract

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.

Keywords

natural compounds

secondary metabolites

flavonoids

coronavirus

COVID-19

electron-ion interaction potential

average quasi-valence number

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Fig. 1.

The distribution of electron donors (n ${}^{+}$ ) and electron-acceptors (n ${}^{-}$ ) in TMC [30].

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