Table 3.
Docking interactions, calculated free energy values and in vitro inhibition values on LTopIB for selected terpenylquinones.
Compd. | H-bonds | Other binding contactsa |
ΔG (kcal/mol)b | IC50 (μM) | |||
---|---|---|---|---|---|---|---|
A | B | C | D | ||||
1 | Arg190 | + | – | + | + | −9.5 | 23.5 ± 1.3 |
2 | - | + | – | + | – | −8.8 | 13.5 ± 0.6 |
4 | - | + | – | + | + | −10.6 | 50.1 ± 5.0 |
6 | Arg190 | – | – | + | – | −10.2 | 73.5 ± 3.4 |
12 | Arg190 | + | – | + | – | −9.6 | 10.7 ± 2.2 |
13 | Arg190 | + | – | + | – | −10.2 | 91.8 ± 8.2 |
14 | Arg190 | + | – | + | – | −10.3 | >100 |
15 | Arg190 | + | – | + | – | −10.3 | >100 |
17 | Arg190, Asn221 | + | + | + | + | −11.6 | >100 |
21 | Arg190 | – | – | + | – | −8.7 | 57.9 ± 4.1 |
25 | Arg190 (dual) | – | + | – | + | −11.5 | 41.4 ± 7.4 |
CPT | Arg190, Asp353 | – | + | – | + | −12.2 | 2.8* |
Enzyme fragments involved in LTopIB - quinone contacts: region A: Ala177-Lys200; region B: Thr217-Asn221; region C: Met250-Pro257; region D: Lys352-Asp353. See Suppl. Material, Table S1 and Fig. S1, for more detailed information.
Best free energy values and best experimental results are in bold for better comparisons. *CPT IC50 was obtained from reference (Roy et al., 2008).