Table 10.

Inter-molecular interactions of the phytocompounds with EML4-ALK (PDB Id: 4Z55) refined by molecular dynamics simulations.

Inhibitor	Hydrogen Bond	Carbon Hydrogen Bond	Pi-Lone Pair	Amide-Pi Stacked	Alkyl	Pi-Alkyl	van der Waals Interactions	Contact Residues
Methanone	Met708	–	–	–	Leu631, Val639[2]	Leu631[2], Ala657, Val689, Leu705, Met720 Leu765[2]	–	Gly632, His633, Lys659, Ile680, Glu706, Leu707 Gly711, Gly778
Oxazole	Met708	Lys659	Met708	Ala709	Ala657, Leu705	Leu631, Leu765	Gly710	Gly632, His633, Gly634 Val639, Val689, Glu706, Leu707, Gly711 Asp712, Gly778 Asp779
Bis-Phenylethyl	Glu706, Met708	–		–	Leu631, Val639, Ala657	Ala657 Leu765 [2]	–	Lys659 Val689, Val689, Leu705 Leu707, Gly711, Asp712, Arg762, Asn763, Gly778 Asp779