Page 38 - ITPS-5-2

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INNOSC Theranostics and Pharmacological Sciences 2022 Vol. 5 (No. 2) pp: 32-44

INNOSC Theranostics and Pharmacological Sciences

Journal homepage: https://accscience.com/journal/ITPS

RESEARCH ARTICLE
Inhibitory Potential of Chitosan Derivatives against Severe Acute

Respiratory Syndrome Coronavirus 2: An In Silico Prospective

Poonam Das , Sabuj Sahoo , Sanatan Majhi *, Rout George Kerry , Anup Kumar Singh ,
1
1
2
1
1
Atala Bihari Jena *
2,3
1 Department of Biotechnology, Utkal University, Bhubaneswar, Odisha, India
2 National Centre for Cell Science, Savitribai Phule Pune University Campus, Ganeshkhind, Pune, India
3 Centre of Excellence in Integrated Omics and Computational Biology, Utkal University, Bhubaneswar, Odisha, India
(This article belongs to the Special Issue: Environmental Impact and Health Development in Therapeutic and Pharmacological
Research)
*Corresponding Authors: Sanatan Majhi, Email: sanatanm@gmail.com /Atala Bihari Jena, Email: jena.atala@utkaluniversity.ac.in
Received: June 13, 2023; Accepted: August 3, 2023; Published: August 17, 2023; DOI: https://doi.org/10.36922/itps.1077
Copyright: Author(s). This is an open-access article distributed under the terms of the Attribution Non-Commercial 4.0 International
4.0 (CC BY-NC 4.0), which permits all non-commercial use, distribution, and reproduction in any medium, provided the original
work is properly cited.

Abstract:

The present work was designed to investigate the antiviral potential of novel monomeric and oligomeric chitosan derivatives
through in silico approaches. The goal was to identify potent broad-spectrum antiviral compounds as promising drug candidates
against severe acute respiratory syndrome coronavirus 2 and understand their mode of action. Chitosan biopolymer and its
derivatives were virtually screened against the spike glycoprotein and human angiotensin-converting enzyme 2 (ACE2) receptor
of novel coronavirus-19. Hydroxypropyl trimethyl ammonium chloride chitosan (HTCC), a polymeric chitosan, has been reported
to interact with the corona viral spike (S) protein and blocks its interaction with the ACE2 receptor. The enhancement of antiviral
activity relies on better biocompatibility, structural correlations, variation in the degree of deacetylation, and molecular weight of
modified chitosan derivatives. The chitosan derivatives constructively interact with viral S protein. Among the chitosan derivatives,
N-carboxymethyl chitosan (NCMC) displayed efficient binding affinity. Comparing NCMC to mHTCC, monomeric chitosan, for
their interaction with the S protein, receptor binding domain site, and ACE2 receptor, NCMC displayed better binding affinity of
−7.9, −6.3, and −7.4 with binding energies of −6.2, −4.8, and −5.5 kcal/mol, respectively. Furthermore, through flexible docking,
the interactions of the S protein with ACE2 receptor and ligand mHTCC-S protein complex and NCMC-S protein complex with
ACE2 receptor were calculated, showing an efficient reduction of binding energy from −901.2 kJ/mol to −765.06 kJ/mol and
−814.72 kJ/mol, respectively. This points to the decrease binding affinity of the viral S protein for the ACE2 receptor in the
presence of NCMC/mHTCC. For the first time, the computational study envisages the antiviral efficiency of NCMC, mHTCC, and
biocompatible chitosan derivatives as a preventive intervention against COVID-19.
Keywords: Chitosan, mHTCC, Severe acute respiratory syndrome coronavirus 2, S protein, ACE2 receptor, Molecular interaction

1. Introduction search for a safer and more potent drug with a high
virucidal effect against nCoV-19 [1,2]. Therefore,
Novel coronavirus-19 (nCoV-19) pandemic has the investigation of novel bioactive polymers for
emerged as a global health crisis, resulting in identification and cataloging becomes a fundamental
18,055,630 deaths globally, yet a definitive cure necessity [3]. Chitosan, a poly [β-(l-4)-2-amino-2-
remains elusive. The urgent need of the hour is to deoxy-D-glucopyranose], is a profusely available

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