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

Area of Science:

• Computational chemistry
• Drug discovery
• Natural product chemistry

Background:

• Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) poses a significant global health threat.
• Developing effective antivirals for coronavirus disease 2019 (COVID-19) is crucial, especially against potential vaccine-evading strains.
• Existing efforts to repurpose drugs have yielded limited success in finding effective SARS-CoV-2 treatments.

Purpose of the Study:

• To propose a theoretical criterion for selecting natural compounds with therapeutic potential against COVID-19.
• To leverage electronic molecular descriptors for analyzing natural compounds' antiviral activity.
• To establish a method for identifying and optimizing novel lead compounds for COVID-19 treatment.

Main Methods:

• Utilized electronic molecular descriptors: the quasi-valence number (AQVN) and electron-ion interaction potential (EIIP).
• Analyzed natural compounds with demonstrated therapeutic activity against COVID-19.
• Developed a theoretical criterion based on the electronic properties of effective natural compounds.

Main Results:

• A simple theoretical criterion was established for selecting candidate compounds against SARS-CoV-2.
• The analysis focused on the electronic properties of natural compounds showing efficacy.
• The criterion is derived from the electronic characteristics of compounds active against the virus.

Conclusions:

• The proposed theoretical criterion facilitates the identification and optimization of new lead compounds for COVID-19 treatment.
• This criterion can guide the selection of food and food supplements beneficial for COVID-19 patients.
• The study offers a computational approach to accelerate the discovery of natural product-based antiviral therapies.