Investigation into SARS-CoV-2 Resistance of Compounds in Garlic Essential Oil.

Autor:	Thuy BTP; Faculty of Fundamental Science, Van Lang University, 45 Nguyen Khac Nhu Street, Ho Chi Minh City 700000, Viet Nam., My TTA; Department of Chemistry, University of Sciences, Hue University, 77 Nguyen Hue Street, Hue City 530000, Vietnam., Hai NTT; Department of Chemistry, University of Sciences, Hue University, 77 Nguyen Hue Street, Hue City 530000, Vietnam., Hieu LT; Department of Chemistry, University of Sciences, Hue University, 77 Nguyen Hue Street, Hue City 530000, Vietnam., Hoa TT; Department of Chemistry, University of Sciences, Hue University, 77 Nguyen Hue Street, Hue City 530000, Vietnam., Thi Phuong Loan H; Department of Chemistry, University of Sciences, Hue University, 77 Nguyen Hue Street, Hue City 530000, Vietnam., Triet NT; Faculty of Traditional Medicine, University of Medicine and Pharmacy at Ho Chi Minh City, 217 Hong Bang Street, Ho Chi Minh City 700000, Vietnam., Anh TTV; Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, 217 Hong Bang Street, Ho Chi Minh City 700000, Vietnam., Quy PT; Department of Natural Sciences & Technology, Tay Nguyen University, 567 Lê Duan Street, Buon Ma Thuot City 630000, Vietnam., Tat PV; Department of Environmental Engineering, Hoa Sen University, 93 Cao Thang Street, Ho Chi Minh City 700000, Vietnam., Hue NV; Faculty of Engineering and Food Technology, University of Agriculture and Forestry, Hue University, 102 Phung Hung Street, Hue City 530000, Vietnam., Quang DT; Department of Chemistry, University of Education, Hue University, 34 Le loi, Hue City 530000, Vietnam., Trung NT; Laboratory of Computational Chemistry and Modeling, Department of Chemistry, Quy Nhon University, 170 An Duong Vuong Street, Quy Nhon City 590000, Vietnam., Tung VT; University of Sciences, Hue University, 77 Nguyen Hue Street, Hue City 530000, Vietnam., Huynh LK; Department of Chemical Engineering, International University, Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City 700000, Vietnam.; Vietnam National University, Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City 700000, Vietnam., Nhung NTA; Department of Chemistry, University of Sciences, Hue University, 77 Nguyen Hue Street, Hue City 530000, Vietnam.
Jazyk:	angličtina
Zdroj:	ACS omega [ACS Omega] 2020 Mar 31; Vol. 5 (14), pp. 8312-8320. Date of Electronic Publication: 2020 Mar 31 (Print Publication: 2020).
DOI:	10.1021/acsomega.0c00772
Abstrakt:	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-CoV-2. 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. Competing Interests: The authors declare no competing financial interest. (Copyright © 2020 American Chemical Society.)
Databáze:	MEDLINE
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