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OJBTM
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: arundevsharma47@gmail.com
ABSTRACT
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 it’s 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 Å) and
ARG298 (3.34 Å). 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.
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