AccScience Publishing / ITPS / Volume 5 / Issue 2 / DOI: 10.36922/itps.1077
RESEARCH ARTICLE

Inhibitory Potential of Chitosan Derivatives against Severe Acute Respiratory Syndrome Coronavirus 2: An In Silico Prospective

Poonam Das1 Sabuj Sahoo1 Sanatan Majhi1* Rout George Kerry1 Anup Kumar Singh2 Atala Bihari Jena2,3*
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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
INNOSC Theranostics and Pharmacological Sciences 2022, 5(2), 32–44; https://doi.org/10.36922/itps.1077
Submitted: 13 June 2023 | Accepted: 3 August 2023 | Published: 17 August 2023
© 2023 by the Author(s). This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution -Noncommercial 4.0 International License (CC-by the license) ( https://creativecommons.org/licenses/by-nc/4.0/ )
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
Funding
World Bank-OHEPEE
DBT Government of India
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Conflict of interest
The authors declare no conflicts of interest.
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INNOSC Theranostics and Pharmacological Sciences, Electronic ISSN: 2705-0823 Published by AccScience Publishing