Table 1 Molecular docking alignment of different natural compounds with BDNF variant V66M complexes was analyzed
From: Natural compound targeting BDNF V66M variant: insights from in silico docking and molecular analysis
Protein and Ligand properties | BDNF variant (V66M)/Vitamin D3 | BDNF variant (V66M)/Curcumin | BDNF variant (V66M)/Vitamin C | BDNF variant (V66M)/Quercetin |
|---|---|---|---|---|
Total Binding energy |  − 5.5 kj/mol |  − 6.1 kj/mol |  − 4.5 kj/mol |  − 6.7 kj/mol |
H-bond | H–R | H–O | H–O | H–O |
Residue | LYS-114, PRO-132, PHE-108 | THR-235, THR-184, Serine-143 | SER-143, CYS-237 | SER-145, THR-235, CYS-141 |
H-bond energy kcal/mol |  − 3.2, − 2.6, − 2.1 kcal/mol |  − 1.8, − 1.5, − 2.5 kcal/mol |  − 1.7, − 2.8 kcal/mol |  − 1.9, − 1.8, − 2.2 kcal/mol |
Interacting residue of BDNF variant (V66M) | Val-140, cysteine-37, proline-132, serine-139, cysteine-237, phenylalanine-108, glutamic acid-111 and lucine-110 | Val-94, proline-104, cysteine, proline-101, serine-92, phenylalanine-108, glutamic acid-103, Methonine-95, Therionine-91, Tyrosin-19, Tryptophan-147 | Serine-92, glutamic acid-194, Glutamine-207, aspartic acid-200, Glycine-195, lysine-193, asparagine-205, Methonine-95, Tyrosin-19, | Val-140, proline-104, cysteine-237, valine-238, serine-139, Serine-236, lysine-107, Therionine-235, Arginine-93, |