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Table 1 Molecular interaction analysis of BDNF with the endogenous agonists and the control, 4-MC

From: Agonistic effect of polyunsaturated fatty acids (PUFAs) and its metabolites on brain-derived neurotrophic factor (BDNF) through molecular docking simulation

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.
  1. Residues involved in Hydrogen bonding interactions are bolded.