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

Sharma Dev,Inderjeet Kaur

doi:10.5937/kgjsci2042029d

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.

Highlights

COVID-19 continues to spread rapidly and affect people across the globe, it is important to look at how bioactive compounds and functional foods may prove beneficial in the fight against viral diseases
Corona viruses (CoVs) infections affect animals in various ways, like respiratory, fever, cold, digestive, and liver systems of humans and animals (RODRÍGUEZ et al, 2020). It is the main protease (Mpro) found in the CoV associated with the severe acute respiratory syndrome (SARS), which can be accessed in PDB, and was suggested to be a potential drug target for 2019-nCov (LU, 2020)
In CoV, the Mpro protein is involved in virus proteolytic maturation and has been examined as a potential target protein by inhibiting the cleavage of the viral polyprotein to prevent the spread of infections replication

Summary

Introduction

COVID-19 continues to spread rapidly and affect people across the globe, it is important to look at how bioactive compounds and functional foods may prove beneficial in the fight against viral diseases. There is a need to submit research pertaining to the role of bioactive compounds and functional foods in the management of COVID-19 and related viruses. This global pandemic has provided us with a unique and urgent opportunity to advance research and explore how bioactive compounds and functional foods can be used to boost the immune system and fight off viral diseases. Based on its vital role in various replication related biological processes in COVID 19, Mpro/3CLpro enzyme has been considered as a suitable target for viral inhibitor development as an approach toward SARS

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Conclusion