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Online Journal of Bioinformatics©
Volume 21(2): 121-127, 2020.
†In silico molecular docking drug target of eucalyptol (1,8 cineole) for SARS-CoV-2 coronavirus Mpro/3CLpro protein.
Arun Dev Sharma* and Inderjeet Kaur
PG Department of Biotechnology, Lyallpur Khalsa College Jalandhar, India. *Corresponding author, e mail: email@example.com
Sharma AD, Kaur I., In silico molecular docking drug target of eucalyptol (1,8 cineole) for SARS-CoV-2 coronavirus Mpro/3CLpro protein. Onl J Bioinform., 21(2): 121-127, 2020. SARS-CoV-2 (COVID-19), a recently identified positive single stranded RNA coronavirus is associated with cough, fever, respiratory distress and death in co-morbid susceptible aged patients. Due to its vital role in virus replication Mpro/3CLpro protein in COVID-19 may be a suitable drug target. We report in silico docking of eucalyptol (1,8 cineole) on Mpro protein from SARS-CoV-2 and itís pharmacokinetics. Molecular docking was done with 1-click dock, Patchdock and protein Interactions tools. The dock score of -5.2 for eucalyptol compared with hydroxychloroquine (-5.4) and ritonavir (-5.6). The interaction of eucalyptol in the binding pocket of Mpro protein was mediated by two hydrophobic interactions via MET6 at atomic distances of 3.42, PHE8 at atomic distances of 3.38, 3.94, 4.0,† ASP295 (3.84 Ň) and ARG298 (3.34 Ň). The eucalyptol showed full fitness within active site amino acids of Mpro/3CLpro proteins. By ADMET, pharmacokinetic profile of eucalyptol was similar to hydroxychloroquine and ritonavir. Results suggest that eucalyptol maybe a potential herbal treatment to inhibit Mpro/3CLpro in COVID-19, a finding which must be validated in Vivo.
Keywords: COVID-19, Essential oil, Eucalyptol, Molecular docking, raw data provided.