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Evaluation of the Inhibitory Activities of COVID‐19 of Melaleuca cajuputi Oil Using Docking Simulation

2020; Wiley; Volume: 5; Issue: 21 Linguagem: Inglês

10.1002/slct.202000822

2365-6549

Tran Thi Ai My, Huynh Thi Phuong Loan, Nguyễn Thị Thanh Hải, Lê Trung Hiếu, Trần Thái Hòa, Bùi Thị Phương Thuý, Dương Tuấn Quang, Nguyen Thanh Triet, Trần Thị Vân Anh, Nguyễn Thị Xuân Diệu, Nguyễn Tiến Trung, Nguyễn Văn Huế, Phạm Văn Tất, Võ Thanh Tùng, Nguyen Thi Ai Nhung,

Hibiscus Plant Research Studies

Abstract GC‐MS was applied to identify 24 main substances in Melaleuca cajuputi essential oil ( TA ) extracted from fresh cajeput leaves through steam distilling. The inhibitory capability of active compounds in the TA from Thua Thien Hue, Vietnam over the Angiotensin‐Converting Enzyme 2 (ACE2) protein in human body ‐ the host receptor for SARS‐CoV‐2 and the main protease (PDB6LU7) of the SARS‐CoV‐2 using docking simulation has been studied herein. The results indicate that the ACE2 and PDB6LU7 proteins were strongly inhibited by 10 out of 24 compounds accounting for 70.9% in the TA . The most powerful anticoronavirus activity is expressed in the order: Terpineol ( TA2 ) ≈ Guaiol ( TA5 ) ≈ Linalool ( TA19 ) > Cineol ( TA1 ) > β‐Selinenol ( TA3 ) > α‐Eudesmol ( TA4 ) > γ‐Eudesmol ( TA7 ). Interestingly, the synergistic interactions of these 10 substances of the TA exhibit excellent inhibition into the ACE2 and PDB6LU7 proteins. The docking results orient that the natural Melaleuca cajuputi essential oil is considered as a valuable resource for preventing SARS‐CoV‐2 invasion into human body.