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Evaluation of the Inhibitory Activities of COVID‐19 of <i>Melaleuca cajuputi</i> Oil Using Docking Simulation
Journal
ChemistrySelect
ISSN
2365-6549
2365-6549
Date Issued
2020
Author(s)
Tran Thi Ai My
Huynh Thi Phuong Loan
Nguyen Thi Thanh Hai
Le Trung Hieu
Tran Thai Hoa
Bui Thi Phuong Thuy
Duong Tuan Quang
Nguyen Thanh Triet
Tran Thi Van Anh
Nguyen Thi Xuan Dieu
Nguyen Tien Trung
Nguyen Van Hue
Pham Van Tat
Vo Thanh Tung
Nguyen Thi Ai Nhung
DOI
10.1002/slct.202000822
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
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
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