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40 INNOSC Theranostics and Pharmacological Sciences, 2022, Vol. 5, No. 2 Das et al.

Table 2. (Continued)
No. Chitosan Binding affinity Types of interaction Interacting AA name; chain name; AA number
derivatives (kcal/mol)
7 N-octadecanoyl- −6.4 van der Waals Pro A:665, Val B:772, Thr B:768, Asn B:764, Tyr
N-3-carboxy A:913, Gln A:914, Ala B:766, Gln A:1010, Gln
propionyl A:954, Arg A:1014, Gln A:957, Gly B:769, Leu
chitosan B:1012, Gln B:762, Ala A:958, Thr B:761, Leu A:908
Conventional hydrogen Thr A:902, Ile :912
bond
Unfavorable positive- Arg B:765
positive
8 Palmitoyl- −6.9 van der Waals Gly A:667, Ile A:666, Gln A:613, Lys B:733, Ile
trimethyl- A:312, Val B:772, Thr B:768, Tyr A:313, Leu A:303,
chitosan Asn A:953, Ile B:770, Leu B:1012, Gly B:769, Gln
A:954, Gln A:957
Conventional hydrogen Asp A:950, Arg B:765, Ala B:766
bond
Carbon-hydrogen bond Asp A:950
Alternative charge Glu B:773
Unfavorable positive- Arg A:1014, Arg B:1019
positive
Abbreviation: NCMC: N-carboxymethyl chitosan.

Table 3. Protein-protein interactions of S protein with ACE2 receptor, S protein-mHTCC complex with
ACE2 receptor, and S protein-NCMC complex with ACE-2 receptor
Macromolecule Binding positions Lowest energy (kJ/mol) Average lowest energy (kJ/mol)

S protein-ACE2 Red −928.9 −901.2
S protein-ACE2 Green −923
S protein-ACE2 Blue −902.4
S protein-ACE2 Violet −853.3
S protein-ACE2 Light blue −898.4
S protein with mHTCC-ACE2 Red −785.4 −765.06
S protein with mHTCC-ACE2 Green −783.7
S protein with mHTCC-ACE2 Blue −750.4
S protein with mHTCC-ACE2 Violet −756.3
S protein with mHTCC-ACE2 Light Blue −749.5
S protein with NCMC-ACE2 Red −863.5 −814.72
S protein with NCMC-ACE2 Green −850.2
S protein with NCMC-ACE2 Blue −741.1
S protein with NCMC-ACE2 Violet −797.3
S protein with NCMC-ACE2 Light Blue −821.5
Abbreviations: NCMC: N-carboxymethyl chitosan; ACE2: Angiotensin-converting enzyme 2; HTCC: Hydroxypropyl trimethyl
ammonium chloride chitosan.

ΔGb is reduced due to the binding of mHTCC to the S HTCC reduce the affinity of the spike protein for
protein, as depicted in (Figure 4 and Figure S8). This the host cell ACE2 receptor. As a result, the virus
finding complies with the study by Milewska et al. replication and multiplication inside the host tissue
[17], indicating that both polymeric and monomeric are significantly reduced.

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