Table 5.
Molecular docking of natural compounds isolated from Clitoria ternatea for MAO isoforms.
| S. No. | Compound | Binding Score Energy Value (Kcal/mol) | No. of Hydrogen Bonds | Interacting Amino Acid Residue |
|---|---|---|---|---|
| 1. | Kaempferol-monoglucoside | -14.9178 (MAO-A) -13.9653 (MAO-B) |
7(MAO-A) 3(MAO-B) |
ASN181, GLN443,GLN66,GLN443, MET445, TYR69, ALA 68 (MAO-A) LYS 296, TYR 60, GLY 434 (MAO-B) |
| 2. | Malvidin-3-0-glucoside | -7.86773 (MAO-A) - (MAO-B) |
3 (MAO-A) - (MAO-B) |
TYR 69, GLN215, ALA 68 (MAO-A) |
| 3. | n-Hexadecanoic acid | -5.4457 (MAO-A) -10.5192 (MAO-B) |
3 (MAO-A) 1 (MAO-B) |
ALA 68, MET 445, ALA 68 (MAO-A) TYR 60 (MAO-B) |
| 4. | Quercetin | -11.4556 (MAO-A) -10.9755(MAO-B) |
2 (MAO-A) 1 (MAO-B) |
ASN 181, PHE 208 (MAO-A) GLY 434 (MAO-B) |
(Z)- 9,17-octadecadienal and monoamine oxidase A contributed by the amino acid residues ALA68 and TYR69 though important collaboration between n-hexadecanoic acid and monoamine oxidase A were contributed by the amino acid residues MET 445 and ALA68. Moreover, docked kaempferol-3-monoglucoside showed a minimum score of - 13.90/ - 12.95 kcal/mol. The two compounds, (Z)-9,17-octadecadienal showed low restricting binding affinity energy estimation of -6.5/-7.71 kcal/mol against both the MAO isoforms whereas, n-hexadecanoic acid with a minimum docking score of - 10.5001 kcal/mol against MAO-B facilitated as potential lead molecules for further design of novel MAO inhibitors (Table 5).