©2020-2032 All Rights Reserved. Online Journal of Bioinformatics. You may not store these pages in any form except for your own personal
use. All other usage or distribution is illegal under international copyright
treaties. Permission
to use any of these pages in any other way besides the before mentioned must be
gained in writing from the publisher. This
article is exclusively copyrighted in its entirety to onlinejournals@gmail.com.
This article may be copied once but may not be, reproduced or re-transmitted without the express
permission of the editors. Linking: To link to this page or any pages linking
to this page you must link directly to this page only here rather than put up
your own page.
OJBTM
Online
Journal of Bioinformatics©
Volume 22 (1): 24-31, 2021.
In
silico docking 1,8 cineole in
eucalyptus oil to 2019-N-CoV
spike S1 protein and drug pharmacodynamics.
Arun Dev
Sharma and Inderjeet Kaur.
Department
of Biotechnology, Lyallpur Khalsa College, Jalandhar,
India
ABSTRACT
Sharma AD, Kaur I., In silico docking 1,8
cineole in eucalyptus oil to 2019-N-CoV Spike S1 protein and drug
pharmacodynamics, Onl J Bioinform,
22 (1): 24-32, 2021. Spike (S) proteins on coronaviruses are required
for replication and are thus considered a drug target. We describe an In silico
molecular docking model for Eucalyptol 1,8
cineole oil binding to spiked protein on SARS-CoV-2 by PATCHDOCK. Docking scores were used
to calculate optimal binding and residues at active site for ligand binding. We generated 20 docking poses by score and area with highest values
representing maximum binding. Eucalyptol docked in pocket host cell receptor
(S1 unit) and fused with cellular membrane (S2) subunit. Binding in S2-protein
pocket was mediated by hydrophobic interactions via ALA998 and ALA1002 with B
and C chains at atomic distances of 3.18, 3.19, 3.24 and 3.42 angstrom.
Comparing side chain ligand contact plots ligands suggested that eucalyptol
caused conformational rearrangement of SARS-CoV-2 S-proteins that could inhibit the virus. We assessed eucalyptol protein
interactions pharmacodynamics and toxicity by ADMET. Results showed that
eucalyptol ligands did not violate Lipinski’s rule of 5 with surface polarity
<90°A and log Po/w lipophilicity octanol-water partition 2.67 with
high lipophilicity and no affinity for P-glycoprotein efflux transporter with
high gastrointestinal absorption. Our results suggest that Eucalyptol may
inhibit SARS-Cov-2- S-protein but further in
vitro and in vivo research are
required to validate our findings.
Keywords:
COVID19; Docking; Eucalyptol; Herbal Drug
FULL-TEXT (SUBSCRIBE OR PURCHASE TITLE)