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

Veljko Veljkovic, Sanja Glisic, Vladimir Perovic, Milena Veljkovic, Slobodan Paessler

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish (US)
Article number152
JournalFrontiers in Bioscience - Landmark
Issue number5
StatePublished - 2022


  • natural compounds; secondary metabolites; flavonoids; coronavirus; COVID-19; electron-ion interaction potential; average quasi-valence number

ASJC Scopus subject areas

  • General Biochemistry, Genetics and Molecular Biology
  • General Immunology and Microbiology


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