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SARS-CoV-2 proteins

NSP5 (1)


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    Eucalyptol (1,8 cineole) from Eucalyptus Essential Oil a Potential Inhibitor of COVID 19 Corona Virus Infection by Molecular Docking Studies

    Authors: Arun Dev Sharma; inderjeet kaur

    id:10.20944/preprints202003.0455.v1 Date: 2020-03-31 Source: Preprints.org

    Background: COVID-19 MESHD, a member of corona virus family is spreading its tentacles across the world due to lack of drugs at present. Associated with its infection are cough, fever MESHD and respiratory problems MESHD causes more than 15% mortality worldwide. It is caused by a positive, single stranded RNA virus from the enveloped coronaviruse family. However, the main viral proteinase ( Mpro PROTEIN/ 3CLpro PROTEIN) has recently been regarded as a suitable target for drug design against SARS infection MESHD due to its vital role in polyproteins processing necessary for coronavirus reproduction.Objectives: The present in silico study was designed to evaluate the effect of Eucalyptol (1,8 cineole), a essential oil component from eucalyptus oil, on Mpro PROTEIN by docking study.Methods: 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.Results: The calculated parameters such as RMSD, binding energy, and binding site similarity indicated effective binding of eucalyptol to COVID-19 MESHD proteinase. Active site prediction further validated the role of active site residues in ligand binding. PIC results indicated that, Mpro PROTEIN/eucalyptol complexes forms hydrophobic interactions, hydrogen bond interactions and strong ionic interactions.Conclusions: Therefore, eucalyptol may represent potential treatment potential to act as COVID-19 MESHD Mpro PROTEIN inhibitor. However, further research is necessary to investigate their potential medicinal use.

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MeSH Disease
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SARS-CoV-2 Proteins


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