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Interactions Eucalyptus Oil with the Hcov-229E as New Potential Anti-Coronavirus: Molecular Docking Studies

Mario Rowan Sohilait, Charlie Ester De Fretes
2020 Zenodo  

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Chemical composition in eucalyptus essential oil was evaluated for protein 6U7H HCoV-229E as anti-coronavirus. Six compounds and two anti-viral drugs approved by the FDA were tested in this study. The designed eucalyptus oil component chemistry significantly enhances HCoV-229E enzyme selectivity. The two ligands of 1.8-cyneol and favipiravir could dock into the active site of HCoV-229E successfully. The binding energies of -4.5 and -4.4 kcal/mol were obtained for two compounds respectively.
more » ... s respectively. Molecular docking study revealed the binding orientations of compounds in the active sites of HCoV-229E towards the design of potent inhibitors
doi:10.5281/zenodo.4260771 fatcat:h6vwsboefrdnrbnlmfgc4qugfm
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Mario Rowan Sohilait, Charlie Ester De Fretes. "Interactions Eucalyptus Oil with the Hcov-229E as New Potential Anti-Coronavirus: Molecular Docking Studies." Zenodo (2020)