Table 1 Binding sites and various types of interactions occurring between drugs lamivudine (positive control) and chrysin with HMGB1 protein
From: Potential antiviral activities of chrysin against hepatitis B virus
Compounds | Amino acid interacted | Type of interactions | Bond distance (Å) | b∆G (kcal mol−1) | cKb (/mole) |
|---|---|---|---|---|---|
aLamivudine (Nucleoside analogue) | *GLN20, *MET12, *SER13, *SER14, PHE17, PHE59, *ALA16, *VAL19, TYR15, and *TRP48 | Conventional Hydrogen bonding, Van der Waals interactions, Pi-Pi T-shaped, Alkyl, Pi-alkyl, unfavourable acceptor-acceptor and unfavourable donor-donor bonds | 3.54 4.91 4.15 4.26 5.01 4.82 4.26 3.25 | − 4.3 | 1.0 × 103 |
Chrysin | *MET12, ASP 66, MET 62, ALA63, PHE59, GLU60, HIS33, *GLN20, ARG23, CYS44, *VAL19, PHE17, PHE18, *SER14, SER22, PHE 40, *TRP48, *ALA16, and *SER13 | Conventional H-bonding, van der Waals forces, Pi-Pi T-shaped, Alkyl, Pi-alkyl, unfavourable acceptor-acceptor and unfavourable donor-donor bonds etc. | 3.77 4.14 3.12 5.28 | − 5.7 | 14 × 103 |