Evaluation of the Inhibitory Activities of COVID‐19 of <i>Melaleuca cajuputi</i> Oil Using Docking Simulation

Abstract

GC-MS was applied to identify 24 main substances in <i>Melaleuca cajuputi</i> essential oil (<b>TA</b>) extracted from fresh cajeput leaves through steam distilling. The inhibitory capability of active compounds in the <b>TA</b> 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 <b>TA</b>. The most powerful anticoronavirus activity is expressed in the order: Terpineol (<b>TA2</b>) ≈ Guaiol (<b>TA5</b>) ≈ Linalool (<b>TA19</b>) > Cineol (<b>TA1</b>) > β-Selinenol (<b>TA3</b>) > α-Eudesmol (<b>TA4</b>) > γ-Eudesmol (<b>TA7</b>). Interestingly, the synergistic interactions of these 10 substances of the <b>TA</b> exhibit excellent inhibition into the ACE2 and PDB6LU7 proteins. The docking results orient that the natural <i>Melaleuca cajuputi</i> essential oil is considered as a valuable resource for preventing SARS-CoV-2 invasion into human body.