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. 2023 Jan 5;16:1068736. doi: 10.3389/fnbeh.2022.1068736

Table 2.

Molecular docking score for the Vit D3, Sipo, and L-Arginine with iNOS protein.

PDB ID 3E65
Ligand name Vitamin D3 Siponimod L-Arginine*
Ligand structure graphic file with name fnbeh-16-1068736-t0001.jpg graphic file with name fnbeh-16-1068736-t0002.jpg graphic file with name fnbeh-16-1068736-t0003.jpg
Binding Energy (Kcal/mol) −11.67 Kcal/mole −8.2 Kcal/mole −7.14 Kcal/mole
Hydrophobic interactions Sn364(A), Phe363(A), Val346(A), HEM, Glu371(A), H4b902(A), Arg382(A), Arg260(A), Tyr341(A), Tyr367(A) Val346(A), Ala345(A), Pro344(A), Phe363(A), HEM, Gly365(A), Trp457(A), Tyr485(A), Asn115(A), Gln257(A), Arg260(A), Tyr341(A), Met114(A), Tyr367(A), H4B, Glu371(A), Asn364(A) Val346(A), Pre344(A), Tyr367(A)
Hydrogen bond Gly365(2.53Å) Pro334(2.41Å) Asn348 (2.94Å) Typ366 (2.61Å), Gln257 (2.79Å), Glu371(1.72Å)

*L-Arginine used as ligand reference.