Eighteen active substances, including 17 organosulfur compounds found in garlic essential oil (T), were identiﬁed by GC−MS analysis. For the ﬁrst time, using the molecular docking technique, we report the inhibitory eﬀect of the considered compounds on the host receptor angiotensin-converting enzyme 2 (ACE2) protein in the human body that leads to a crucial foundation about coronavirus resistance of individual compounds on the main protease (PDB6LU7) protein of SARS-CoV-2. The results show that the 17 organosulfur compounds, accounting for 99.4% contents of the garlic essential oil, have strong interactions with the amino acids of the ACE2 protein and the main protease PDB6LU7 of SARS-CoV2. The strongest anticoronavirus activity is expressed in allyl disulﬁde and allyl trisulﬁde, which account for the highest content in the garlic essential oil (51.3%). Interestingly, docking results indicate the synergistic interactions of the 17 substances, which exhibit good inhibition of the ACE2 and PDB6LU7 proteins. The results suggest that the garlic essential oil is a valuable natural antivirus source, which contributes to preventing the invasion of coronavirus into the human body.
This study proposes a potential approach to the use of natural essential oils, in general, and garlic essential oil, in particular, to tackle the current pandemic SARS-CoV-2. The compounds in the garlic essential oil inhibit the ACE2 protein, leading the virus to lose the host receptor and attacking the PDB6LU7protein—the main protease of SARS-CoV-2—at the same time. This prevents protein maturation of the virus and the spread of infection. Docking simulation suggests the active binding site of most active compounds in garlic essential oil with the ACE2 protein and the PDB6LU7protein. From the analysis of the docking data, it is revealed that 17 (T1–T17) out of 18 compounds of the garlic essential oil are capable of inhibiting ACE2 and resisting SARS-CoV-2 and that the total content of these 17 compounds accounts for 99.4% composition of the garlic essential oil. The docking score (DS) energy of compounds for the ACE2 protein ranges from −14.06 to −7.89 kcal·mol–1, and the DS energy of compounds for the PDB6LU7protein of SARS-CoV-2 ranges from −15.32 to −11.68 kcal·mol–1. The order of active compounds inhibiting the ACE2 protein is as follows:T5 = T11 > T1 = T2 > T4 > T8 > T9 > T12 > T13 > T14 > T15 > T3 > T7 > T10 > T16 > T17 > T6. Meanwhile, the order of active compounds resisting SARS-CoV-2 isT2 = T1 > T5 > T4 > T11 > T15 > T8 > T16 > T9 > T12 > T13 > T3 > T6 > T7 > T10 > T14 > T17. The synergistic interactions of 17 substances of the garlic essential oil exhibited good inhibition on the ACE2 protein (host receptor of the virus) and the PDB6LU7protein of the virus. This study opens the door toward the use of the garlic essential oil in discovering and treating SARS-CoV-2 to prevent the current pandemic.
Reference & Source Information: https://pubs.acs.org/
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