1. Potentiality of Organosulfur Compounds Against SARS-CoV-2-Coinfected Bacteria Streptococcus pyogenes and S pneumoniae : A Cross-Platform Analysis from Computational Chemistry.
- Author
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Thai, Nguyen Minh, Bui, Thanh Q., Quy, Phan Tu, Thanh Hai, Nguyen Thi, To, Dao-Cuong, Quang, Duong Tuan, Co, Nguyen Quang, Triet, Nguyen Thanh, Ai Thuan, Nguyen Thi, To Nhi, Nguyen Thanh, Tham, Vo Mong, and Ai Nhung, Nguyen Thi
- Subjects
STREPTOCOCCUS pyogenes ,COMPUTATIONAL chemistry ,SARS-CoV-2 Omicron variant ,SARS-CoV-2 Delta variant ,ORGANOSULFUR compounds ,SARS-CoV-2 ,STREPTOCOCCUS pneumoniae - 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 lux S 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. [ABSTRACT FROM AUTHOR]- Published
- 2023
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