Table 6.

The inter-molecular interactions of the phytocompounds with double mutant EGFR (PDB Id: 5XGN) refined by MD simulations.

Inhibitor	Hydrogen Bond	Pi-Sigma	Alkyl	Pi-Alkyl	Contact Residues
Methanone	Met793	–	Leu718, Val726[3], Ala743, Lys745, Met790, Met793, Leu844	Leu718[2], Phe723[2], Val726, Ala743	Gly719, Lys728, Gln791, Leu792, Pro794, Gly796, Thr854
Oxazole	–	–	Leu718	Leu718[2], Val726	Lys716, Val717, Gly719, Phe723, Lys728, Met790, Leu792, Met793, Pro794, Gly796
Bis-Phenylethyl	Gln791, Met793	Met790	Met790, Leu844	Val726, Ala743[2], Lys745, Leu844[2]	Leu718, Ile744, Met766, Leu788, Ile789, Leu792, Arg841, Asn842, Thr854, Asp855