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

Table 2. 2D representation of the molecular docking of the chitosan and its derivatives explaining the
type of interaction and amino acids involved with detailed insight into the type of chitosan modification,
advantages, its virucidal spectrum, and mechanism of action
No. Chitosan Binding affinity Types of interaction Interacting AA name; chain name; AA number
derivatives (kcal/mol)
1 Hydroxypropyl −6.2 van der Waals Glu A:1017, Ala B:1016, Ile A:1013, Thr A:961, Gln
trimethyl B:762, Ala A:958, Gln A:954
ammonium Conventional hydrogen Arg B:1019, Arg A:1014, Gln A:954
chloride bond
chitosan
Carbon-hydrogen bond Gln A:1010, Gln A:954
Unfavorable positive- Arg B:765
positive
Alkyl Leu B:1012
2 N,O- −5.9 van der Waals Thr C:549, Thr C:572, Ile C:587, Asp A:745, Met A:740,
carboxymethyl Tyr A:741, Cys A:743, Asn A:856, Phe C:541, Leu
chitosan A:977, Leu A:966, Asn A:978, Thr C:572, Val A:976
Conventional hydrogen Arg A:1000, Ile A:742, Thr C:573
bond
Unfavorable donor-donor Arg A:1000
Carbon-hydrogen bond Asp C:571
3 Glycerol −4.9 van der Waals Leu A:977, Arg A:100, Ile A:742, Val A:976, Leu
chitosan A:966, Thr C:572, Asp C:571, Pro C:589, Thr C:549,
Asn A:978
Conventional hydrogen Cys A:743, Thr C:573
bond
Carbon-hydrogen bond Tyr A:741, Met A:740
Salt bridge Asp A:745
4 Monomeric −5.3 van der Waals Lys C:1028, Leu C:1024, Thr A:1027
chitosan Conventional hydrogen Glu A:780, Gln A:784, Ala A:1026, Ser A:1030, Phe
bond C:1042
Alternative charge Asp C:1041, Glu C:725
5 NCMC −7.9 van der Waals Ala A:1016, Ala B:1016, Glu A:1017, Glu B:1017,
Glu C:1017, Arg B:1019, Arg C:1019, Ala A:1020,
Ala B:1020, Ser C:1021, Asn A:1023, Asn C:1023,
Leu B:1024, Leu C:1024, Thr B:1027, Thr C:1027,
Glu B:1031, Phe A:1042, Phe B:1042
Conventional hydrogen Ala C:1016, Ala C:1020, Asn B:1023, Leu A:1024,
bond Thr A:1027, Arg B:1039, Arg C:1039, Arg A:1039
Unfavorable donor-donor Arg A:1039
6 Carboxy ethyl −7.2 van der Waals Gly A:757, Ser A:758, Cys A:760, Leu A:754, Cys
chitosan A:738, Leu A:754, Thr A:739, Ser A:750, Asn A:764,
Thr A:768, Leu C:303
Alternative charge Asp A:737
Conventional hydrogen Gln C:314, Thr A:761, Thr C:315, Thr C:302
bond
Unfavorable positive- Arg A:765, Lys C:304
positive
Unfavorable donor-donor Arg A:765, Lys C:304

(Cont’d...)

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