Table 4.
Comparison of best Glide scores and best Glide energies with experimental inhibitory activities [9] (*NA: experimental data not available)
| Compound | Glide score | Glide energy | IC50 value* | |||||
|---|---|---|---|---|---|---|---|---|
| 1TUB | 1JFF | 1TUB | 1JFF | HepG2 | A498 | NCl-H226 | MDR2780AD | |
| I | −11.457 | −13.213 | −76.004 | −79.718 | NA | NA | NA | NA |
| II | −8.633 | −7.800 | −56.152 | −47.111 | NA | NA | NA | NA |
| III | −8.980 | −8.158 | −58.302 | −48.614 | 124.0 | 112.0 | 132.0 | 156.0 |
| IV | −8.402 | −8.046 | −55.411 | −49.800 | 68.0 | 157.0 | 94.0 | 182.0 |
| TXL | −8.986 | −8.500 | −55.251 | −40.916 | 7.4 | 96.3 | 61.2 | 0.19 |