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.
Reference Bui Thi Phuong Thuy, Tran Thi Ai My, Nguyen Thi Thanh HaiNguyen Thi Thanh Hai Nguyen Thi Thanh Hai, Le Trung Hieu, Tran Thai Hoa, Huynh Thi Phuong Loan, Nguyen Thanh Triet, Tran Thi Van Anh, Phan Tu Quy, Pham Van Tat, Nguyen Van Hue, Duong Tuan Quang*, Nguyen Tien Trung, Vo Thanh Tung, Lam K. Huynh, and Nguyen Thi Ai Nhung*