Table 3a.

Detail of selected 5 ligand complex from 1 ns molecular dynamics simulation study on the basis of physiological interacting residues (A: LYS417, GLN409, ARG408, B: PHE374)

Drug code	Drug name	Docking score	Interacting residues
	LA (normal)	−7.540	A: LYS417, GLN409, ARG408 B: PHE374
DB00650	Leucovorin	−11.804	A: LYS417, GLN409, ARG408 B: PHE374
DB11362	Selexipag	−11.463	A: LYS417, GLN409, ARG408 B: PHE374
DB00642	Pemetrexed	−11.091	A: LYS417, ARG408, GLN409 B: PHE374, phe377
DB00310	Chlorthalidone	−10.984	A: ARG408, GLN409, LYS417, THR415 B: PHE377, PHE374
DB06813	Pralatrexate	−10.758	A: LYS417, GLN409, ARG408 B: PHE392, PHE338, PHE377, PHE374

LA=Linoleic acid