Table 3 Bioactive compounds (ligands), docking scores, and toxicity

1

Trichloromethane

6.37

0.91

− 2.4-2.7 (2.7)

None

2

Bicyclo[4.1.0]heptan-2-one 6-methyl-

29.58

1.00

−4.3-4.8(4.8)

None

3

1-Tetradecyne

25.43

0.48

−4.6-4.9

Yes

4

Citronellylisobutyrate

30.12

0.48

−4.5-4.8

Yes

5

Hexadecanoic acid, methyl ester

30.62

17.31

−4.3-4.4

Yes

6

9-Octadecenoic acid, methyl ester, (E)-

32.13

50.88

−4.0-4.2

Yes

7

Methyl stearate

32.31

16.65

−4.3-4.4

Yes

8

1-methyl-4-phenyl-5-thioxo-1,2,4-triazolidin-3-one

32.47

0.58

−4.9-5.5 (5.5)

None

9

Carbonic acid, monoamide, N-(2-ethylphenyl)-, propyl ester

32.76

0.34

−3.2-3.5 (3.5)

None

10

Heptasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13-tetradecamethyl-

33.73

2.2411

Na

None

11

2-(Acetoxymethyl)-3-(methoxycarbonyl)biphenylene

33.44

0.87

−6.3-6.5

Yes

12

Silicic acid, diethyl bis(trimethylsilyl) ester

33.48

1.01

Na

Yes

13

Silicic acid, diethyl bis(trimethylsilyl) ester

33.48

1.01

Na

Yes

14

Carbonic acid, monoamide, N-methyl-N-phenyl-, 2-methylpropyl ester

33.54

0.49

5.1

Yes

15

Phenanthridinium, 5,6-dimethyl-, iodide

33.64

1.09

Na

Yes

16

Pyridine-3-carboxylic acid, 1,4-dihydro-5-cyano-2-hydroxy-4-(4-isopropylphenyl)-6-methyl-, ethyl ester

33.66

0.84

−6.7-7.3

Yes

17

2-(Acetoxymethyl)-3-(methoxycarbonyl)biphenylene

33.44

0.87

6.4–6.8

Yes

18

Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl-

34.19

0.97

6.4–6.8

Yes

19

Silicic acid, diethyl bis(trimethylsilyl) ester

34.97

1.06

Na

Yes

20

Heptasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13-tetradecamethyl-

34.98

0.77

Na

Yes

21

1,2-Bis(trimethylsilyl)benzene

37.25

0.78

Na

Yes

22

Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl-

33.27

1.19

Na

Yes

23

Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl-

33.27

1.19

Na

Yes

24

Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl-

33.27

1.19

Na

Yes

25

Indole-2-one, 2,3-dihydro-N-hydroxy-4-methoxy-3,3-dimethyl-

33.48

1.01

5.6–6.3

Yes

26

1,2-Bis(trimethylsilyl)benzene

35.07

1.18

Na

Yes

27

2-(Acetoxymethyl)-3-(methoxycarbonyl)biphenylene

36.68

0.11

−6.3-6.8

Yes

28

Tricyclo[4.2.1.0(2,5)]non-7-ene, 3,4-di(tris(trimethylsilyloxy)silyl)-

36.85

0.24

Na

Yes

29

Silicic acid, diethyl bis(trimethylsilyl) ester

36.90

0.12

Na

Yes