Essential oils as an effective alternative for the treatment of COVID-19: Molecular interaction analysis of protease (Mpro) with pharmacokinetics and toxicological properties

• DOI: 10.1016/j.jiph.2020.12.037
• Publication Date: 2021-02-10T17:24:36Z
• Authors: Sukanya Panikar; Gunasekaran Shoba; Muthukrishnan Arun; Jesudass Joseph S...; A. Usha Raja Nant...; Arunachalam Chinn...; Sulaiman A. Alharbi; Omaima Nasif; Hak-Jae Kim
• Keywords: Eucalyptol; Eucalyptus oil

The current health concern to the entire world is chronic respiratory disease caused by coronavirus 2 (COVID-19). A specific treatment or proper therapy still lacking, and investigations from across for drug/vaccine development towards control are in progress. Coronavirus replication takes place conversion of polypeptide into functional protein this occurs due key enzyme Main protease (Mpro). Therefore, identification natural effective Mpro inhibitors could be a safe promising approach COVID-19 control. present silico study evaluates effect bioactive compounds found Eucalyptus Corymbia species essential oil on docking. Molecular docking major seven (citronellol, alpha-terpineol, eucalyptol, d-limonene, 3-carene, o-cymene, alpha-pinene) with was studied AutoDock 4.2, properties were analysed PreADMET Biovia Discovery Studio visualizer. calculated parameters such as binding energy, hydrophobic interactions, hydrogen bond interactions 6LU7 (Mpro) volatile secondary metabolites represented its scope an option against covid-19. Among docked compounds, eucalyptol shows least energy without toxicity. outcome reported that species, mainly can utilized potential inhibitor also it used treatment. Hence, further analysis required explore application medicine.