TABLE 5.
In silico nematicidal activity of OEO, TEO, and CNEO oil constituents against M. incognita ODR1.
| NAME | Hbond | Hphob | VwInt | Δ G | Heavy_Atoms | Log_P | LE | Relative Percent (>10%) | Oil Constituent |
| Geraniol | –7.04 | –5.05 | –18.7 | –36.9 | 11 | 2.67 | 0.80 | 30.6 | CNEO |
| Linalool | –5.08 | –5.43 | –21.8 | –36.2 | 11 | 2.67 | 0.79 | <10.0 | |
| Geranial | –2.51 | –4.76 | –23.7 | –33.1 | 11 | 2.88 | 0.72 | <10.0 | |
| β-Terpineol | –5.61 | –4.95 | –15.8 | –32.7 | 11 | 2.50 | 0.71 | 35.7 | TEO |
| t-Ocimene | 0.00 | –5.89 | –20.9 | –28.9 | 10 | 3.48 | 0.69 | <10.0 | |
| Neral | –3.61 | –4.76 | –21.0 | –31.0 | 11 | 2.88 | 0.67 | <10.0 | |
| p-Menth-8-en-2-ol | –4.95 | –5.03 | –17.4 | –30.4 | 11 | 2.36 | 0.66 | <10.0 | |
| Pulegol | –3.80 | –5.01 | –17.4 | –29.9 | 11 | 2.50 | 0.65 | <10.0 | |
| 2,6-Dimethyl-5-heptenal | –2.58 | –4.64 | –18.5 | –26.8 | 10 | 2.57 | 0.64 | <10.0 | |
| Citronellal | –2.66 | –4.79 | –20.5 | –29.3 | 11 | 2.96 | 0.64 | 31.5 | CNEO |
| Limonene oxide | –1.86 | –4.30 | –15.6 | –28.7 | 11 | 2.52 | 0.62 | <10.0 | |
| l-Limonene | 0.00 | –4.74 | –15.5 | –25.7 | 10 | 3.31 | 0.61 | 93.2 | OEO |
| β-Myrcene | 0.00 | –5.42 | –21.5 | –24.6 | 10 | 3.48 | 0.59 | <10.0 | |
| β-pinene | 0.00 | –4.49 | –14.3 | –24.2 | 10 | 3.00 | 0.58 | <10.0 | |
| β-Pinene | 0.00 | –4.36 | –13.0 | –24.1 | 10 | 3.00 | 0.58 | <10.0 | |
| β-Terpinolene | 0.00 | –5.20 | –18.5 | –24.0 | 10 | 3.45 | 0.57 | <10.0 | |
| γ-Terpinene | 0.00 | –5.58 | –17.0 | –24.0 | 10 | 3.31 | 0.57 | 17.5 | TEO |
| Para-cymene | 0.00 | –5.46 | –17.0 | –23.9 | 10 | 3.12 | 0.57 | <10.0 | |
| 4,8-Dimethyl-3,7-non-adienal | –5.24 | –5.02 | –14.2 | –28.6 | 12 | 3.27 | 0.57 | <10.0 | |
| Phellandrene | 0.00 | –5.43 | –16.4 | –23.6 | 10 | 3.16 | 0.56 | <10.0 | |
| α-Terpinene | 0.00 | –5.18 | –18.5 | –23.1 | 10 | 3.31 | 0.55 | <10.0 | |
| Decanal | –2.45 | –5.13 | –19.8 | –25.4 | 11 | 3.33 | 0.55 | <10.0 | |
| Isopulegol | –1.84 | –5.04 | –18.0 | –24.5 | 11 | 2.36 | 0.53 | <10.0 | |
| Sabinene | 0.00 | –5.11 | –17.5 | –21.0 | 10 | 3.00 | 0.50 | <10.0 | |
| δ-Carene | 0.00 | –5.10 | –17.0 | –19.8 | 10 | 3.00 | 0.47 | <10.0 | |
| Citronellol | –4.66 | –5.27 | –18.2 | –21.6 | 11 | 2.75 | 0.47 | 9.6 | CNEO |
| Methyl eugenol | 0.00 | –5.64 | –23.9 | –25.4 | 13 | 2.43 | 0.47 | <10.0 | |
| α-Thujene | 0.00 | –5.13 | –16.3 | –19.2 | 10 | 3.00 | 0.46 | <10.0 | |
| Neryl acetate | –1.56 | –5.92 | –21.4 | –26.7 | 14 | 3.24 | 0.45 | <10.0 | |
| 1,8-Cineol | –1.16 | –4.88 | –14.3 | –20.1 | 11 | 2.74 | 0.44 | <10.0 | |
| β-Caryophyllene | 0.00 | –5.72 | –17.1 | –26.3 | 15 | 4.73 | 0.42 | <10.0 | |
| β-Eudesmol | –6.84 | –5.95 | –8.4 | –27.7 | 16 | 3.92 | 0.41 | <10.0 | |
| γ-Cadinene | 0.00 | –5.60 | –19.5 | –25.3 | 15 | 4.58 | 0.40 | <10.0 | |
| Epibicyclosesquiphellandrene | 0.00 | –5.66 | –17.8 | –25.2 | 15 | 4.58 | 0.40 | <10.0 | |
| Sesquiphellandrene | 0.00 | –7.01 | –23.9 | –24.2 | 15 | 4.89 | 0.39 | <10.0 | |
| Germacrene D | 0.00 | –5.71 | –16.6 | –23.9 | 15 | 4.89 | 0.38 | <10.0 | |
| α-Panasinsene | 0.00 | –5.45 | –15.3 | –23.4 | 15 | 4.56 | 0.37 | <10.0 | |
| Cadinol | –5.20 | –6.03 | –10.5 | –24.8 | 16 | 3.78 | 0.37 | <10.0 | |
| β-Selinene | 0.00 | –5.88 | –18.5 | –22.9 | 15 | 4.73 | 0.37 | <10.0 | |
| Allo-aromadendrene | 0.00 | –5.50 | –14.2 | –21.2 | 15 | 4.27 | 0.34 | <10.0 | |
| β-Elemene | 0.00 | –6.11 | –18.0 | –21.1 | 15 | 4.75 | 0.34 | <10.0 | |
| γ-Muurolene | 0.00 | –5.99 | –18.2 | –20.5 | 15 | 4.58 | 0.33 | <10.0 | |
| α-Gurjunene | 0.00 | –5.43 | –15.1 | –20.3 | 15 | 4.42 | 0.32 | <10.0 | |
| α-Copaene | 0.00 | –5.91 | –16.7 | –19.2 | 15 | 4.27 | 0.31 | <10.0 | |
| Viridiflorol | 0.00 | –5.54 | –13.7 | –20.1 | 16 | 3.47 | 0.30 | <10.0 | |
| Guaiol acetate | –1.47 | –6.28 | –18.5 | –23.3 | 19 | 4.49 | 0.29 | <10.0 | |
| Elemol | –3.74 | –6.28 | –12.7 | –19.7 | 16 | 3.94 | 0.29 | <10.0 | |
| δ-Cadinene | 0.00 | –6.78 | –10.1 | –16.3 | 15 | 4.73 | 0.26 | <10.0 | |
| Aromadendrene | 0.00 | –5.79 | –11.9 | –15.3 | 15 | 4.27 | 0.24 | <10.0 |