Table 7 Docking results of mortalin residue 3N8E with selected phytoconstituents
Compound | Binding affinity (kcal/mol) | Full fitness | H-bonding interactions (Ligand…Protein) | Length (Ao) |
|---|---|---|---|---|
Crinamine | − 7.35 | − 1896.508 | GLU448 H12…O VAL453 O…HN GLY452 O…HN LYS485 O2…HN | 4.296 6.370 4.624 5.182 |
Galanthamine | − 7.06 | − 1926.987 | VAL453 N…O GLY587 O…HN GLY587 O2…HN GLU580 H17…O GLU580 H13…HA GLU580 H18…O | 6.590 6.6828 6.784 6.840 2.295 2.572 |
Tangeretin | − 7.91 | − 1866.2689 | GLY587 O3…HN GLU586 O3…HN LEU450 O…HN VAL453 O2…HN | 6.071 6.784 2.943 6.242 |
Hexadecanoic acid | − 8.21 | − 2000.716 | ALA474 O…HN GLY451 O1…HN | 7.228 2.337 |
Hexadecanoic acid methyl ester | − 8.21 | − 2000.716 | ALA474 O…HN GLY451 O1…HN | 7.228 2.337 |
Withaferin A | − 8.29 | − 1692.9403 | GLY514 O3…HN GLU483 O4…HN GLU483 O…H37 LYS576 O…H29 GLU577 O…H29 ARG578 O…H29 GLU580 O…H29 | 6.752 5.859 3.153 6.688 6.073 7.258 2.608 |
Withanone | − 8.14 | − 1668.8639 | GLY514 O4…HN SER473 O2…HN GLY587 O3…HN GLU483 O5…HN | 6.817 4.101 7.181 5.952 |