Table 5.

The inter-molecular interactions of the phytocompounds, Methanone, Oxazole and Bis-Phenylethyl with wild type EGFR (PDB Id: 1 M17) refined by MD simulations.

Inhibitor	Hydrogen Bond	Pi-Donor Hydrogen Bond	Carbon Hydrogen Bond	Pi-Sulphur	Pi-Pi T-shaped	Alkyl	Pi-Alkyl	Vander Waals Interactions	Contact Residues
Methanone	Thr830	Thr766	–	–	–	Val702, Cys773, Leu820	Phe699[2], Val702[2], Ala719, Lys721, Leu820	–	Leu694,Gly695, Ser696, Ile720, Met742, Cys751, Leu753, Leu764, Ile765, Thr766, Met769, Gly772, Asp831
Oxazole	Met769	–	Leu694	–	–	–	Leu694[2], Val702[2], Ala719, Lys721, Leu820[2]	Glu695, Thr766, Leu768, Gly772, Cys773, Asp831	Ser696, Gly697, Pro770, Phe771, Thr830
Bis-Phenylethyl	–	–	–	Cys773	Phe699	Leu820	Phe699, Val702[2], Ala719, Lys721	–	Leu694, Gly695, Tyr703, Ile720, Met742, Leu764, Thr766, Asn818, Thr830, Asp831