Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study
Nag et al.,
Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study,
Computers in Biology and Medicine, doi:10.1016/j.compbiomed.2022.105552
In Silico study showing showing significant inhibitory potential of curcumin for omicron.
Nag et al., 1 May 2022, India, peer-reviewed, 4 authors.
Contact:
anish.nag@christuniversity.in.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
Abstract: Computers in Biology and Medicine 146 (2022) 105552
Contents lists available at ScienceDirect
Computers in Biology and Medicine
journal homepage: www.elsevier.com/locate/compbiomed
Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern
(VOC) Omicron, an in silico study
Anish Nag a, *, Ritesh Banerjee b, Subhabrata Paul c, Rita Kundu d
a
Department of Life Sciences, CHRIST (Deemed to be University), Bangalore, Karnataka, 560029, India
School of Biological and Environmental Sciences, Shoolini University, Solan, Himachal Pradesh, 173229, India
c
School of Biotechnology, Presidency University, Canal Bank Rd, DG Block, Action Area 1D, New Town, West Bengal, 700156, India
d
Department of Botany, University of Calcutta, Kolkata, West Bengal, 700019, India
b
A R T I C L E I N F O
A B S T R A C T
Keywords:
COVID-19
Coronavirus
Spike-RBD
Omicron
In silico study
Background: Omicron (B.1.1.529), a variant of SARS-CoV-2 is currently spreading globally as a dominant strain.
Due to multiple mutations at its Spike protein, including 15 amino acid substitutions at the receptor binding
domain (RBD), Omicron is a variant of concern (VOC) and capable of escaping vaccine generated immunity. So
far, no specific treatment regime is suggested for this VOC.
Methods: The three-dimensional structure of the Spike RBD domain of Omicron variant was constructed by
incorporating 15 amino acid substitutions to the Native Spike (S) structure and structural changes were
compared that of the Native S. Seven phytochemicals namely Allicin, Capsaicin, Cinnamaldehyde, Curcumin,
Gingerol, Piperine, and Zingeberene were docked with Omicron S protein and Omicron S-hACE2 complex.
Further, molecular dynamic simulation was performed between Crcumin and Omicron S protein to evaluate the
structural stability of the complex in the physiological environment and compared with that of the control drug
Chloroquine.
Results: Curcumin, among seven phytochemicals, was found to have the most substantial inhibitory potential
with Omicron S protein. Further, it was found that curcumin could disrupt the Omicron S-hACE2 complex. The
molecular dynamic simulation demonstrated that Curcumin could form a stable structure with Omicron S in the
physiological environment.
Conclusion: To conclude, Curcumin can be considered as a potential therapeutic agent against the highly in
fectious Omicron variant of SARS-CoV-2.
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