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Evaluation of the Inhibitory Activities of COVID-19 of Oil Using Docking Simulation. | LitMetric
GC-MS was applied to identify 24 main substances in essential oil () extracted from fresh cajeput leaves through steam distilling. The inhibitory capability of active compounds in the 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 . The most powerful anticoronavirus activity is expressed in the order: Terpineol () ≈ Guaiol () ≈ Linalool () > Cineol () > β-Selinenol () > α-Eudesmol () > γ-Eudesmol (). Interestingly, the synergistic interactions of these 10 substances of the exhibit excellent inhibition into the ACE2 and PDB6LU7 proteins. The docking results orient that the natural essential oil is considered as a valuable resource for preventing SARS-CoV-2 invasion into human body.
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