The First Records of the In Silico Antiviral and Antibacterial Actions of Molecules Detected in Extracts of Algerian Fir (Abies numidica De Lannoy) Using LC-MS/MS Analysis

Abstract

(1) Background: Due to the wide application in medicinal and pharmaceutical chemistry of flavonoid molecules, which are one of the most famous types of secondary plant metabolites, our work has come within the framework of bio-consulting to help in the identification of the molecule(s) responsible for the antibacterial effect which will be the active principle of a natural antibiotic developed from Algerian fir using bioinformatics tools. (2) Methods: The docking method was used to test the antiviral activity on SARS-CoV-2 virus and the antibacterial activity on Gram-positive Staphylococcus aureus and Gram-negative Escherichia coli of 12 polyphenolic molecules present in the ethyl acetate and n-butanol extracts of Numidian fir leaves, and identify the molecules responsible for these specific biological activities. (3) Results: The findings revealed that it is possible that two molecules, hyperoside and quercitrin, have a high capacity to inhibit SARS-CoV-2, and it is important to mention that they are the most quantitatively abundant molecules in the extract. The molecule luteolin-7-glucoside is probably responsible for the antibacterial activity in the extract against Gram-negative bacteria such as Escherichia coli, and the molecule hesperidin is responsible for the antibacterial activity in the extract against Gram-positive bacteria such as Staphylococcus aureus.