Table 8 Docking results of mortalin residue 4KBO with selected phytoconstituents
Compound | Binding affinity (kcal/mol) | Full fitness | H-bonds | Length (Ao) |
|---|---|---|---|---|
Crinamine | − 6.99 | − 1910.8486 | ARG309 H12…O GLU310 H12…O ALA311 H12…O TIP3 605 O2…H1 | 6.455 6.122 7.034 5.867 |
Galanthamine | − 7.47 | − 1947.2039 | ARG309 H17…O ALA312 H17…O PHE278 O1…HN | 7.275 2.978 1.422 |
Tangeretin | − 7.25 | − 1874.5452 | THR63 O2…HG1 | 6.741 |
Hexadecanoic acid | − 7.66 | − 2018.7064 | ILE211 O…HN GLN203 O…H31 ALA204 O…H31 | 6.994 6.825 5.785 |
Hexadecanoic acid methylester | − 7.45 | − 2003.8347 | THR390 O1…NH GLY388 O1…NH TIP3 604 O1…H2 TIP3 605 O1…H2 THR249 O1…NH | 5.894 2.293 5.035 2.299 7.014 |
Withaferin A | − 7.68 | − 1702.6406 | MET103 H29…O ASP279 O4…HN ARG391 O5…HN GLY388 O5…HN | 6.819 6.202 6.852 2.894 |
Withanone | − 7.59 | − 1665.646 | GLU276 H23…O | 4.414 |