Molecular docking studies on Jensenone from eucalyptus essential oil as a potential inhibitor of COVID 19 corona virus infection

TL;DR

This study uses molecular docking to evaluate Jensenone from eucalyptus oil as a potential inhibitor of the COVID-19 main protease, suggesting it could be a promising candidate for drug development.

Contribution

It provides the first in silico analysis of Jensenone binding to COVID-19 Mpro, highlighting its potential as a natural inhibitor.

Findings

Jensenone shows effective binding to COVID-19 Mpro.

Binding involves hydrophobic, hydrogen, and ionic interactions.

Results suggest Jensenone as a potential therapeutic candidate.

Abstract

COVID-19, a member of corona virus family is spreading its tentacles across the world due to lack of drugs at present. However, the main viral proteinase (Mpro/3CLpro) has recently been regarded as a suitable target for drug design against SARS infection due to its vital role in polyproteins processing necessary for coronavirus reproduction. The present in silico study was designed to evaluate the effect of Jensenone, a essential oil component from eucalyptus oil, on Mpro by docking study. In the present study, molecular docking studies were conducted by using 1-click dock and swiss dock tools. Protein interaction mode was calculated by Protein Interactions Calculator.The calculated parameters such as binding energy, and binding site similarity indicated effective binding of Jensenone to COVID-19 proteinase. Active site prediction further validated the role of active site residues in ligand binding. PIC results indicated that, Mpro/ Jensenone complexes forms hydrophobic interactions, hydrogen bond interactions and strong ionic interactions. Therefore, Jensenone may represent potential treatment potential to act as COVID-19 Mpro inhibitor. However, further research is necessary to investigate their potential medicinal use.