Journal Articles - Engineering - 2020

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Browsing Journal Articles - Engineering - 2020 by Author "Bui Thi Phuong Thuy"
  • Publication
    Evaluation of the Inhibitory Activities of COVID‐19 of Melaleuca cajuputi Oil Using Docking Simulation
    ( 2020)
    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
    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