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Table 8 Docking results by SCP-2 from Culex quinquefasciatus

From: In vitro and in silico studies of terpenes, terpenoids and related compounds with larvicidal and pupaecidal activity against Culex quinquefasciatus Say (Diptera: Culicidae)

  Molecules ΔG (kcal) Interaction with amino acids
1 p-Anisaldehyde − 5.72 N23, R24, Q25, V26, L102, F105
2 Canphor − 5.86 L16, Q25,V26
3 3-Carene − 6.17 I19, N23, R24, Q25, V26
4 Carvacrol − 6.88 I19, R24, Q25, V26, L48, L102, F105
5 Carveol − 5.22 R24, Q25, V26, L102, F105
6 Carvomenthol − 5.69 I19, R24, Q25, V26, Q25
7 (+)-Carvone − 6.62 R15, I19, D20, R24, N23, Q25, V26
8 Carvotanacetol − 5.32 I19, R24, Q25, V26, Q25
9 β-Caryophyllene − 7.87 R15, L16, I19, V26, L48, L102, F105
10 Citronellal − 4.16 I19, D20, N23, R24, Q25, V26
11 β-Citronellol − 5.29 I19, D20, N23, R24, Q25, V26, L48
12 m-Cresol − 6.26 I19, R24*, Q25*, F105
13 o-Cresol − 6.11 I19, R24, Q25, F105
14 Cuminaldehyde − 5.72 N23, R24, Q25, V26, L48
15 p-Cymene − 5.28 D20, N23, R24, Q25, V26
16 t-Dihydrocarvone − 5.97 R15*, I19, D20, R24, N23, Q25, V26, F105
17 3,4-Dimethylcumene − 5.22 D20, N23, R24, Q25, V26
18 Eucalyptol − 5.03 R15, L16, L102
19 Geranial − 5.96 I19, D20, N23, R24, Q25, V26
20 Geraniol − 5.96 I19, D20, N23, R24, Q25, V26, L48, L102, F105
21 Germacrene-D − 7.65 R15, L16, I19, V26, L48, L102, F105
22 α-Humulene − 7.87 R15, L16, I19, V26, L48, L102
23 Hydrocarvone − 5.72 I19, D20, R24, N23, Q25, V26
24 Hydrodihydrocarvone − 5.81 R15, I19, D20, R24, N23, Q25, V26
25 3-Isopropylphenol − 5.22 D20, N23, R24, Q25, V26
26 Isoborneol − 5.21 R15, L16, L102
27 Isopulegol − 6.26 I19, D20, R24, N23, Q25, V26, L48, L102
28 t-Isopulegone − 6.44 R15*, I19, D20, R24, N23, Q25, V26, L48
29 Lavandullol − 4.72 D20, N23, R24, Q25
30 Limonene − 5.81 I19, N23, R24, Q25, V26, L48, L102
31 Linalool − 5.76 I19, D20, N23, R24, Q25, V26
32 Menthol − 5.69 I19, R24, Q25, V26, Q25
33 Menthone − 5.51 R15, I19, R24, N23, Q25, V26
34 Myrcene − 6.05 I19, N23, R24, Q25, L102, F105
35 Neoisopulegol − 6.34 I19, N23, R24, Q25, V26
36 (− )-Perillaldehyde − 5.95 R15, L16, I19, N23, R24, Q25, V26
37 Phellandrene − 5.1 D20, N23, R24, Q25, V26
38 α-Pinene − 5.85 R15, I19, N23, R24, Q25, V26, L48
39 β-Pinene − 5.96 R15, I19, N23, R24, Q25, V26, L48
40 (+)-Pulegone − 6.51 R15, I19, N23, R24, Q25, V26
41 Rotundifolone − 6.33 I19, R24, Q25, V26, L48
42 Sabinene − 5.5 I19, N23, R24,Q25, V26
43 α-Terpinene − 6.76 I19, N23, R24, V26, L48
44 γ-Terpinene − 6.85 I19, N23, R24, Q25, V26, L48
45 4-Terpineol − 5.77 R15, I19, R24, V26, L102
46 α-Terpineol − 5.46 I19, R24, V26, L102
47 β-Terpineol − 5.13 I19, D20, R24, N23, Q25, V26
48 γ-Terpineol − 5.14 I19, D20, R24, N23, Q25, V26
49 Terpinolene − 6.01 I19, R24, V26, L48, L102, F105
50 Thymol − 6.66 I19, D20, N23, R24, Q25, V26, L48
  1. * Hydrogen bonds interaction