Bioactive molecules from eucalyptus essential oil as potential inhibitors of COVID 19 corona virus infection by molecular docking studies

Abstract

Across the world, COVID-19, a positive single-stranded RNA virus member of corona virus family, is spreading its tentacles due to lack of drugs at present causing 15% mortality worldwide due to cough, fever and respiratory problems cause more than. Due to its vital role in polyprotein processing necessary for coronavirus reproduction, the main viral proteinase (Mpro/3CLpro) has recently been regarded as a suitable target for drug design against SARS infection. The present in silico docking study was designed to evaluate the effect of potent 12 bioactive molecules present in essential oils of eucalyptus plant leaves. In the present study, molecular docking studies were conducted using a 1-click dock. Docked complex analysis was carried out using the Biovia Discovery studio, Chimera and VMD tools. Active sites were obtained from CAST P analysis. The calculated parameters such as RMSD, docking score indicated effective binding of bioactive essential oil molecules, especially Jensenone, to COVID-19 proteinase. Active site prediction further validated the role of active site residues in ligand binding. Molecular interactions results indicated that Mpro/eucalyptol complexes form hydrophobic interactions, hydrogen bond interactions and strong ionic interactions. Therefore, eucalyptus essential oil bioactive compounds may represent potential treatment potential to act as COVID-19 Mpro inhibitor. However, further research is necessary to investigate their potential medicinal use.

Keywords

• bioactive compounds
• covid-19
• essential oil
• molecular docking