Table 2 Binding energy and non-covalent interaction of TNFL8 with the selected phytochemicals
Ligands | PubChem ID | Binding energy (kcal/mol) | Non-covalent interaction | ||||
|---|---|---|---|---|---|---|---|
Hydrophobic interactions | Hydrogen bond | Salt bridges | π-Stacking | π-Cation interactions | |||
Xylopic acid | 354614 | − 5.76 ± 0.39 | VAL-62 PRO-69 | THR-65 ASP-66 | - | - | - |
Caffeic acid | 689043 | − 5.22 ± 0.26 | PRO-69 LYS-117 | ASN-70 | LYS-117 | - | - |
Chlorogenic acid | 1794427 | − 5.86 ± 0.45 | ARG-64 ILE-68 PRO-72 PHE-95 | ASN-70 GLY-123 | ARG-64 HIS-122 | - | - |
Ellagic acid | 5281855 | − 6.58 ± 0.18 | VAL-61 | ARG-64 ASN-70 GLY-123 | ARG-64 HIS-122 | HIS-122 | ARG-64 |
Apigenin | 5280443 | − 6.18 ± 0.15 | VAL-61 THR-65 ASN-70 PRO-72 | ARG-64 LEU-121 | |||
Rutin | 5280805 | − 6.30 ± 0.24 | PHE-95 TRP-99 | ASN-70 LEU-121 GLY-123 | - | HIS-122 | ARG-64 HIS-122 |
Kaempferol | 5280863 | − 6.12 ± 0.10 | LYS-117 | SER-71 PRO-76 ASP-118 GLY-119 | - | - | - |
Quercetin | 5280343 | − 6.12 ± 0.15 | PRO-69 LYS-117 | ASP-66 SER-71 ASP-118 GLY-199 | - | - | |