Table 3 Compounds identified in methanolic extract of neem and their docking energy
No | Group | Neem ingredient compounds | Area % | Compound ID | 1JIJ | 3TTZ | 5OJ0 | 1TVF |
|---|---|---|---|---|---|---|---|---|
1 | carbohydrate | 1,5-Anhydro-2-deoxy-L-arabino-hex-1-enitol | 15.6 | CSP: 8,686,379 | -6.2 | -4.8 | -5.2 | -5.6 |
2 | hydrocarbons | 1, 3-Propanediol, 2-(hydroxymethyl)-2-nitro- | 10.34 | CID_31337 | -4.7 | -3.9 | -3.9 | -5.4 |
3 | fatty acid | 3,7,11,15-Tetramethyl-2-hexadecen-1-ol | 8.55 | CID_5366244 | -4.6 | -2.9 | -3.6 | -3.9 |
4 | fatty acid | n-Hexadecanoic acid | 7.75 | CID_985 | -1.5 | -3.1 | -5.1 | -4.1 |
5 | monoterpenes | .beta.d-Mannofuranoside, O-geranyl | 6.17 | CID_5365843 | -8 | -8.3 | -8 | -9.7 |
6 | hydrocarbons | Phytol | 4.06 | CID_5280435 | -0.2 | -2.5 | -3.1 | -3.9 |
7 | hydrocarbons | 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl- | 3.87 | CID_119838 | -5.9 | -3.9 | -5.2 | -7.6 |
8 | hydrocarbons | Dihydroxyacetone | 3.38 | CID_670 | -3.7 | -2.7 | -4.2 | -4.8 |
9 | Coumarins | Benzoofuran, 2, 3-dihydro- | 3.06 | CID_10329 | -3.4 | -3.6 | 3.9 | -3.4 |
10 | hydrocarbons | 9-Eicosyne | 2.38 | CID_557019 | -0.8 | -1.1 | -1.9 | -1 |
11 | dehydro-reducing sugars | 5-Hydroxymethylfurlfural | 2.03 | CID_237332 | -5 | -4.2 | -3.9 | -5.1 |
12 | hydrocarbons | 1-Dodecanol | 1.88 | CID_8193 | -0.4 | -0.4 | -1.9 | -1.2 |
13 | fatty acid | 9,12,15-Octadecatrienoic acid, (Z,Z,Z)- | 1.76 | CID_5280934 | -0.8 | -4 | -5.8 | -3.9 |
14 | fatty acids | Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester | 1.58 | CID_123409 | -5.4 | -5.2 | -5.8 | -6.8 |
15 | fatty acid methyl esters | 1, 2, 3-Propanetriol,1-acetate | 1.41 | CID_33510 | -4.2 | -3.8 | 3.9 | -6.2 |
16 | hydrocarbons | Phytol, acetate | 1.36 | CID_6428538 | -1.9 | -4 | -4.7 | -3.2 |
17 | hydrocarbons | Furan, 2, 5-dimethyl- | 1.33 | CID_12266 | -2.9 | -3.2 | -3 | -2.7 |
18 | aromatic substances | 2-Methoxy-4-vinylphenol | 1.29 | CID_332 | -4.6 | -4.6 | -4.4 | -4.2 |
19 | fatty acids | Dodeccanoic acid | 1.23 | CID_3893 | -1.9 | -2.1 | -5.6 | -1.2 |
20 | pyridine derivatives | 5-Pyrimidinol, 2-methyl-4-(methylthio)- | 1.22 | CID_593599 | -4 | -2.8 | -3.6 | -4 |
21 | aldehydes | 4-Methyl-2, 5-dimethoxybenzaldehyde | 1.18 | CID_602019 | -4.8 | -4.8 | -5 | -4.9 |
22 | pyridine derivatives | 4(H)-Pyridine, N-acetyl- | 1.09 | CID_556800 | -4.1 | -3.7 | 3.8 | -3.7 |
23 | phenol group | Phenol, 2, 6-dimethoxy- | 1.07 | CID_7041 | -5 | -4.7 | -4.6 | -4.4 |
24 | fatty acids | Tetradecanoic acid | 0.96 | CID_11005 | -2 | -3.4 | -5.1 | -5.2 |
25 | fatty acids | Octadecanoic acid | 0.82 | CID_5281 | -0.9 | -3.3 | -4.4 | -5.6 |
26 | hydrocarbons | 2, 5-Dimethyl-4-hydroxy-3(2H)-furanone | 0.66 | CID_19309 | -5 | -3.2 | -6.5 | -6.8 |
27 | fatty acid methyl esters | Pentanedioic acid, 3, 3-dimethyl-, monomethylester | 0.65 | SID_249925496 | -2.8 | -2.9 | -3.4 | -4.9 |
28 | fatty acids | Pentanoic acid, 4-oxo- | 0.65 | CID_11579 | -3.6 | -3 | -4.9 | -6 |
29 | aldehydes | Octadecanal | 0.64 | CID_12533 | 0.73 | -1.6 | 1.8 | -1.8 |
30 | fatty acid methyl esters | Hexadecanoic acid, methyl ester | 0.48 | CID_8181 | 2.37 | -1 | -2.5 | -2 |