Table 8.
Inter-molecular interactions of the phytocompounds against HER2 (PDB Id: 3PP0) refined by MD simulations.
| Inhibitor | Hydrogen Bond | Carbon Hydrogen Bond | Pi-Pi T-shaped | Alkyl | Pi-Alkyl | Contact Residues |
|---|---|---|---|---|---|---|
| Methanone | – | – | – | Leu726, Val734, Ala751, Cys805, Leu852[2] | Leu726[2], Val734, Ala751[3], Lys753, Leu852 | Gly727, Ser728, Ile752, Leu785, Leu796, Val797, Thr798, Gln799, Leu800, Met801, Tyr803, Gly804, Thr862, Asp863 |
| Oxazole | – | Gln943 | – | – | Pro942 | Trp913, Thr917, Ala920, Pro944, Pro945, Cys947 |
| Bis-Phenylethyl | Ala751 | – | Phe864 | Val734, Lys753 | Ala751, Lys753, Met774, Leu785, Leu796, Leu852, Phe864 | Ile752, Glu770, Ala771, Ser783, Arg784, Val797, Thr798, Gln799, Leu800, Met801, Thr862, Asp863 |