From: Computational modeling of the p7 monomer from HCV and its interaction with small molecule drugs
Compound | Time |   No loop |  |   Loop |  |   TMD11-32 |  |
---|---|---|---|---|---|---|---|
ScoreF | ScoreH | ScoreF | ScoreH | ScoreF | ScoreH | ||
[kJ/mol] | [kJ/mol] | [kJ/mol] | [kJ/mol] | [kJ/mol] | [kJ/mol] | ||
BIT225 | 0 | −16.7 | −21.7 | −21.6 | −16.5 |  |  |
−13.7 | −15.9 | −16.8 | 1.4 |  |  | ||
 | −12.6 | −6.7 | −13.9 | −9.8 |  |  | |
150 | −17.7 | −14.4 | −23.8 | −27.0 | −14.3 | −8.5 | |
 | −16.2 | −16.4 | −20.2 | −14.4 | −12.1 | −13.4 | |
 | −13.9 | −15.9 |  |  | −11.1 | −8.6 | |
ssAmatadine | 0 | 1.4 | −2.7 | −5.0 | −9.3 |  |  |
 |  |  | −0.5 | −10.8 |  |  | |
150 | −2.3 | −8.5 | −3.7 | −5.7 | −2.0 | −9.9 | |
 | −1.6 | 0.6 | −3.0 | −3.8 | −0.5 | −8.0 | |
Rimantadine | 0 | −3.7 | −2.4 | −4.8 | −7.9 |  |  |
 | −3.1 | −10.0 | −4.2 | −2.4 |  |  | |
 | −1.6 | −8.1 | −2.6 | −7.7 |  |  | |
150 | −2.8 | −15.6 | −4.7 | −10.1 | −3.8 | −15.9 | |
 | −1.9 | −7.0 | −4.6 | −7.2 | −1.2 | −12.6 | |
 | −1.6 | −15.0 | −3.8 | −12.4 | −0.9 | −7.4 | |
N N-DNJ | 0 | −2.0 | −8.2 | −7.8 | −16.1 |  |  |
 | −1.1 | −21.9 |  |  |  |  | |
150 | −0.9 | −8.0 | −7.1 | −8.9 | 2.5 | −21.3 | |
 | −0.3 | −39.3 | −4.1 | −14.6 | 2.9 | −20.7 | |
 |  |  |  |  | 4.8 | −11.2 |