Skip to main content

Table 1 Docking scores and interactions for all NNI binding sites of hits structure against polymerase receptor with glide program using extra precision mode (hits with asterisk were selected for the molecular dynamics stage).

From: Multiple virtual screening approaches for finding new Hepatitis c virus RNA-dependent RNA polymerase inhibitors: Structure-based screens and molecular dynamics for the pursue of new poly pharmacological inhibitors

NNI Site XP score Pi interactions Salt bridges HB Compound
Palm region -8.5195 TYR415 (π-π) ARG394 ARG386
TYR415
DB05039*
Palm region -8.27362 - - GLN446
SER368
DB01940*
Palm region -8.07386 - LYS155
ASP220
CYS366
SER367
ARG158
DB00560*
Palm region -7.11021 - - SER368
CYS366
GLN446
DB04118
Palm region -7.0822 - ARG394 SER368
TYR448
DB04142*
Palm region -7.37393 - - ASP318
TYR448
ASN291
3D5M ligand*
Palm region -6.93098 - - TYR448 2JC1 ligand*
Palm region -6.5971 - - CYS366 DB01203
Palm region -4.64441 TYR415 (π-π) ASP318 GLN446
ASN316
DB01888
Thumb II -7.80905 HIS475 (π-π)   ARG501
SER476
3FRZ ligand*
Thumb II -6.9871 - - LEU497 DB00450
Thumb II -6.28764 HIS475 (π-π) - SER476 DB04859
Thumb II -6.01285 - - SER476 DB00481
Thumb II -5.82026 - LYS533
ARG501
TYR477 DB04205*
Thumb II -4.39536 TRP528 (π-π) (2) - ARG501
LEU474
SER473
DB01087*
Thumb II -3.17019 TRP528 (σ-π) - ARG501
LEU474
DB00816*