Table 1 Molecular interaction analysis of BDNF with the endogenous agonists and the control, 4-MC
Ligands | Binding energy (kcal/mol) | Dissociation constant(mM) | Bonded and non-bonded interactions |
|---|---|---|---|
4-MC | -4.36 | 0.64 | Val13, Lys18, Ala21, Val22, Phe46, Tyr47, Glu48, Arg97, Ile98 and Asp99 |
LXA4 | -3.98 | 1.2 | Thr 20, Ala 21, Phe 46, Lys 50, Cys 51, Lys 58,Cys 73, Arg 74, Thr 75, Gln 77,Arg 97, Ile 98 and Asp 99 |
EPA | -3.67 | 2.06 | Lys 18, Thr 20, Ala 21, Val 22, Phe 46, Glu 48, Lys 50,Arg 97, Ile 98 and Asp 99 |
AA | -2.9 | 7.53 | Lys 18, Thr 20, Ala 21, Val 22, Phe 46, Glu 48, Lys 50, Lys 58, Thr 75, Gln 77,Arg 97 and Ile 98 |
DHA | -2.89 | 7.66 | Lys 18(3.05), Thr 20, Ala 21, Val 22,Phe 46, Glu 48, Gln 77, Arg 97, Ile 98 and Asp 99 |
RVE1 | -2.51 | 14.39 | Lys 18, Thr 20, Ala 21,Val 22, Thr 28, Phe 46, Glu 48,Lys50, Gln 77, Arg 97, Ile 98 and Asp 99. |
NPD1 | -2.1 | 28 | Lys 18, Thr 20, Ala 21, Val 22, Glu 48, Thr 75, Gln 77, Arg 97, Ile 98 and Asp 99. |