Potentiality of Organosulfur Compounds Against SARS-CoV-2-Coinfected Bacteria Streptococcus pyogenes and S pneumoniae: A Cross-Platform Analysis from Computational Chemistry

Abstract

Objective SARS-CoV-2 coinfection with Streptococcus pyogenes and S pneumoniae increases disease severity, thus deserving more in-depth understanding. Methods The potential of garlic extract against the bacteria has been theoretically examined and extended to synergic predictions on SARS-CoV-2 Delta and Omicron variants. Results Gas chromatography–mass spectrometry characterized five main components in the extract: benzeneacetaldehyde (A1; 5.65%), diallyl disulfide (A2; 19.27%), 1-allyl-3-methyltrisulfane (A3; 21.30%), methyl salicylate (A4; 7.49%), and diallyl trisulfide (A5; 39.26%). Bioassay-based inhibition zones were 8 ± 2 mm, and MIC values 64 mg·mL−1 ( S pneumoniae) and 128 mg·mL−1 ( S pyogenes). Density functional theory suggested the organosulfur components as the most promising inhibitors with electrophilic sites at their sulfur atoms. Molecular docking simulation agreed with their potential against S pneumoniae/ S pyogenes luxS proteins and Delta/Omicron SARS-CoV-2 spike proteins, given by all docking score values being <−13 kcal·mol−1. QSARIS and ADMET predicted their bio- and pharma-favored properties. Conclusion The consistency of a variety of computational outputs justifies the dietary–supplemental potential of garlic essential oil based on its organosulfur ingredients.