Table 6 Free binding energies (∆G) of the volatile components identified in the EOs of M. subulata leaves extracted using hydro-distillation (HD), headspace (HS), and supercritical fluid (SF) within the active sites of collagenase, elastase and tyrosinase enzymes using molecular docking and expressed in kcal/mol

1

2-Methyl hexacosane (40)

-61.35

- 37.26

f.d

2

N-(Methoxysuccinyl)-Ala-Ala-Pro-Val-chloromethyl ketone

-

- 41.59

-

3

Behenic alcohol (39)

- 58.30

- 39.52

f.d

4

EDTA

- 51.65

-

-

5

dl-α-Tocopherol (43)

- 39.98

- 26.34

f.d

6

Phytol decanoate (45)

- 34.54

- 20.13

f.d

7

Isobutyl isobutyrate (3)

- 27.06

- 22.29

-26.78

8

Isoamyl acetate (2)

- 23.19

- 23.93

-23.15

9

Phytol (38)

- 22.31

- 12.62

-9.39

10

p-Cymene (12)

- 21.91

- 16.74

-21.52

11

o-Cymene (13)

- 19.79

- 13.74

-20.67

12

2-Hexenal (1)

- 15.77

- 9.30

-19.77

13

4-Caranone (35)

- 11.19

- 2.86

-8.85

14

Isopulegone (32)

- 4.43

- 2.04

-3.98

15

Pinocarveol (21)

- 0.46

3.29

-2.21

16

β-Pinene (7)

1.10

6.56

-0.83

17

α-Terpineol (23)

4.46

11.08

7.94

18

α-Pinene (5)

5.27

9.34

3.78

19

Eucalyptol (14)

6.15

10.43

5.83

20

Linalool (20)

6.21

11.34

3.88

21

4-Carene (11)

7.87

14.29

8.75

22

α-Phellandrene (9)

8.25

11.75

10.95

23

Terpinen-4-ol (22)

9.16

11.45

9.88

24

β-Myrcene (8)

12.47

13.92

12.97

25

3-Carene (10)

13.34

17.71

13.97

26

Epiglobulol (31)

14.26

16.18

13.27

27

cis-β-Ocimene (17)

15.12

18.75

21.55

28

Trans-β-ocimene (16)

15.53

19.87

18.55

29

Caryophyllene (25)

15.75

17.43

15.16

30

Globulol (34)

15.80

22.04

13.59

31

α-Bisabolol (29)

18.10

29.82

30.06

32

Cinerolon (30)

18.85

26.01

22.89

33

Limonene (15)

19.66

22.10

22.69

34

Allo-aromadandrene (26)

24.83

29.69

19.55

35

γ-Terpinene (18)

24.98

28.39

24.55

36

Aromadendrene (26)

27.58

31.43

25.47

37

α-Thujene (4)

31.24

35.72

31.10

38

α-Terpinolene (19)

33.56

39.86

37.21

39

β-Humulene (28)

37.13

41.18

42.03

40

γ-Sitosterol (42)

43.03

41.71

f.d

41

Spathulenol (33)

43.39

38.42

19.47

42

β-Sitosterol (44)

44.56

41.75

f.d

43

Dehydrocostuslactone (37)

46.62

49.77

44.13

44

α-Phellandrene dimer (36)

81.06

83.46

78.94

45

Squalene (41)

88.45

98.74

f.d

46

Diphenyl-ether sulphone based hydroxamic acid (456C inhibitor)

- 52.69

-

-

47

Gw475151 (1H1B inhibitor)

-

- 7.34

-

48

Kojic acid (5M8Q inhibitor)

-

-

-16.79