Table 1.
List of polyphenols used in this study with their docking scores, MM/GBSA binding free energy and amino acids forming important non-bonded contacts with AlphaFold2 modelled F13.
| Complex | SP score (kcal/mol) | XP score (kcal/mol) | MM/GBSA (kcal/mol) | Interaction |
|
|---|---|---|---|---|---|
| Hydrogen Bonds | Hydrophobic Interactions | ||||
| Myricetin | −6.71 | −8.40 | −36.56 | Trp280, Glu424, Asn341, Asp134 | Met239, Leu423 |
| Matairesinol | −5.71 | −7.76 | −29.98 | Asn240, Asn341 | Arg136, Val141, Trp280, Leu423 |
| Demethoxy-curcumin | −6.26 | −7.31 | −43.91 | Ser137, Asn240, Trp280, Asn341, Ser130 | His325, Arg282, Leu423, Trp280, Val141 |
| Piceatannol | −6.00 | −7.30 | −38.82 | Asn132, Asn240, Trp280, Asn341 | Leu423 |
| Curcumin | −5.47 | −5.92 | −31.89 | Lys117, Asn240, Asn341 | Tyr48, Leu423, His325 |
| Ellagic Acid | −5.06 | −5.24 | −36.57 |
Trp280, Glu424, Asp134 |
Trp280, His325, Val141 |
Binding free energy of Matairesinol, Curcumin, Ellagic Acid, Demethoxycurcumin, Piceatannol, and Myricetin attained as −29.98 kcal/mol, −31.89 kcal/mol, −36.57 kcal/mol, −43.91 kcal/mol, −38.82 kcal/mol, and −36.56 kcal/mol, XP scores −7.76 kcal/mol, −5.92 kcal/mol, −5.24 kcal/mol, −7.31 kcal/mol, −7.30 kcal/mol, and −8.40 kcal/mol, respectively. These screened polyphenols have previously been reported to have antiviral activity by targeting viral particles directly [21].