Table 7.

The molecular interactions between the phytocompounds and exon mutant EGFR (PDB Id: 4LRM) refined by molecular dynamics simulations.

Inhibitor	Hydrogen Bond	Carbon Hydrogen Bond	Pi-Sigma	Pi-Sulphur	Alkyl	Pi-Alkyl	Contact Residues
Methanone	Thr857, Asp858	–	Val726	Met766	Val726, Ala743, Met796, Cys800, Leu847	Val726, Lys745, Leu791, Leu847[2]	Leu718, Gly719, Ser720, Gly721, Ile744, Leu780, Ile792, Thr793, Gln794, Leu795, Gly799, Asp803
Oxazole	Met796	Gly799, Arg844	–	–	Val726[2]	Leu718, Val726, Ala743, Leu795, Cys800, Leu847	Gly718, Lys745, Thr793, Gln794, Pro797, Phe798, Asn845, Thr857, Asp858
Bis-Phenylethyl	Gln794, Met796	–	–	–	Val726, Lys745, Cys778, Met796, Leu847	Phe723, Ala743, Lys745, Leu847	Glu762, Met766, Leu780, Leu791, Thr793, Leu795, Cys800, Arg844, Asn845, Thr857, Asp858