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. 2019 Oct 22;11:70–79. doi: 10.1016/j.ijpddr.2019.10.004

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*
a

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.

b

Best free energy values and best experimental results are in bold for better comparisons. *CPT IC50 was obtained from reference (Roy et al., 2008).