Table 3.
Hydrophobic, hydrogen, and cation-π stacking interactions for screened molecules in the E6 protein of HPV-16 active site.
| Compounds | ΔGbinding (Kcal/mol) | Hydrophobic | hydrogen bonds | Cation-π |
|---|---|---|---|---|
| CID_76319859 | -9.06 | Pro335, Leu373, Arg383, Gln376, Cys51, Gly380, Ser71, Ser74 | Gln336, Glu381, Arg10, Glu377 | - |
| Val53, Ile52, Arg8, Pro9, Glu7, Pro5, Tyr32, | ||||
| CID_73212812 | -11.17 | Leu50, Val62, Cys64, Leu67, Tyr70, Arg102, | Tyr54, Glu377, Arg10 | - |
| Ile128, Arg131, Cys51, Ser71, Ser74 | ||||
| CID_23626869 | -9.61 | Val53, Ile52, Glu377, Gln376, Glu381, Arg102, Val62, Leu67, Lys65, Tyr32, Tyr70 | Ile52, Arg10, Arg131, Gly380, Arg383 | - |
| CID_90666180 | -9.52 | Pro9, Tyr54, Glu377, Gly380, Val53, Gln376, Val53, Tyr32, Leu50 | Ile52, Arg10, Glu381, Arg8 | - |
| Val53, Arg102, Val62, Lys180, Ile179, Thr374, | ||||
| CID_91059286 | -10.43 | Leu50, Asp64, Leu67, Arg10, Lys65, Tyr32, | Ile179, Lys34 | - |
| Tyr70, Ser74, Leu373, Cys51 | ||||
| CID_102292606 | -9.71 | Pro9, Glu7, Pro5, Tyr54, Val53, Gly380, Tyr32, Leu50, Arg131 | Arg10, Ile52, Glu377, Arg8 | - |
| CID_76330740 | -9.24 | Ile52, Val53, Cys51, Arg8, Pro5, Arg10, Gln6, Tyr70, Leu50, Tyr32 | Glu7, Glu377, Tyr54 | Arg8 |
| CID_69840182 | -10.04 | Arg8, Tyr54, Pro9, Cys51, Pro5, Glu377, Leu50, Gly380, Val53, Leu67, Tyr70, Tyr32 | Arg10, Ile52, Glu381, Gln376 | - |
| CID_69839295 | -9.35 | Pro5, Arg10, Ile52, Arg8, Cys51, Val53, Leu67, Tyr70, Tyr32, Leu50 | Glu382, Glu377, Tyr54 | Arg10 |
| CID_69838075 | -10.87 | Val53, Val62, Pro5, Ser74, Glu75, Ser71, Tyr70, Leu67, Ile52, Arg10, Cys51, Asp64, Leu50, Ile104, Arg131, Tyr32 | Glu381, Glu377, Arg8, Tyr54, Ile52 | Arg10 |
| CID_45257240 | -9.29 | Val53, Tyr54, Glu377, Gly380, Arg10, Gln376, Glu381 | Arg131, Ile52, Gly380 | - |
| Cidofovir | -9.12 | Gln376, Glu381, Arg102, Val62, Tyr54, Lys65, Tyr32, Leu50 | Arg10, Glu377, Val53, Ile52 | - |
| Jaceosidin | -8.60 | Val53, Cys51, Gln376, Arg10, Ile104, Tyr70, Leu50 | Arg8, Ile52, Leu67 | - |