Supplementary Information Anti-convulsant Potential of ... · mol MW a donorHB b iaccptHB c...

1

Supplementary Information

Anti-convulsant Potential of Quinazolinones

Harun M. Patel a, Malleshappa Noolvi

b *, Atul A. Shirkhedkar a, Abhijeet Kulkarni

a, Chandrakantsing V.

Pardeshi a, Sanjay Surana

a

a Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, District

Dhule-425 405, Maharashtra, India

b Department of Pharmaceutical Chemistry, Shree Dhanvantary Pharmacy College, Kim (Surat)-394110, Gujrat

Corresponding Author*

Tel: +91-9904104830; Fax: + 91-(02621) 231077; Email:[email protected]

Electronic Supplementary Material (ESI) for RSC Advances.This journal is © The Royal Society of Chemistry 2016

2

Index

Table 1S...........................................................................................................................3-20

Spectral Data....................................................................................................................21-48

3

Table 1S. Lipinski’s rule of five for drug likeliness and in silico ADME properties of synthesized compounds by QikProp.

Standard

Compound

Structure PASS

Activity

Lipinski’s Rule of Five (Drug Likeliness) In Silico ADME by QikProp, Schordinger 9.0

mol MW a

donorHB b accptHB c QPlogPo/w

d Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k Percent Human

Oral Absorption l

CNS m

Rule of

Three n

Aflaqualone

90 283.304 1.5 5 2.456 0 -3.922 -4.942 989.466 -0.345 750.776 0.058 94.94 0 0

Etaqualone

70 264.326 0 4 3.299 0 -3.732 -5.057 4079.308 0.149 2261.11 0.119 100 1 0

Mecloqualone

76 270.718 0 4 3.053 0 -3.7 -5.106 3466.898 0.274 3682.785 -0.014 100 1 0

Methaquoalone

70 250.299 0 4 2.949 0 -3.512 -5.051 3667.977 0.169 2015.711 0.013 100 1 0

Methylmethaqualone

63 264.326 0 4 3.27 0 -4.1 -5.032 3667.157 0.155 2015.224 0.187 100 1 0

Piriqualone

50 339.396 0 5 4.444 0 -5.206 -6.945 3492.993 -0.094 1911.976 0.406 100 0 0

4

Table 1S. Continue...

Compound

Code Structure

PASS

Activity Lipinski’s Rule of Five (Drug Likeliness) In Silico ADME by QikProp, Schordinger 9.0

mol MW

a donorHB

b accptHB c QPlogPo/w

d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

4

37 265.314 2 5 1.778 0 -2.112 -6.203 225.975 -0.265 109.659 -0.095 79.487 1 0

5

32 338.368 0 4.5 4.108 0 -5.192 -6.812 1814.857 -0.25 942.167 0.452 100 0 0

6

61 340.381 0 6 3.359 0 -4.507 -6.394 1144.867 -0.516 572.608 0.112 100 0 0

7

40 442.476 0 7 4.752 0 -5.484 -7.331 2435.334 -0.181 1294.715 0.473 100 0 0

8

61 340.381 0 6 3.365 0 -4.432 -6.328 1189.172 -0.488 596.597 0.109 100 0 0

9

26 451.329 0 6 5.085 1 -6.945 -6.942 1503.416 0.006 6173.405 0.598 100 1 1

10

52 476.921 0 7 5.258 1 -6.252 -7.261 2435.617 -0.02 3194.915 0.601 100 0 1

5


Compound

Code Structure

PASS


mol MW

a donorHB


d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

11

10 412.465 0 6.75 4.134 0 -5.558 -7.018 1504.114 -0.39 1015.569 0.316 100 0 0

12

65 313.358 1.5 5 3.064 0 -4.056 -6.156 1646.386 -0.305 847.999 0.279 100 0 0

13

45 342.353 1 6 3.535 0 -4.327 -4.226 194.836 -0.618 107.4 0.039 88.623 -1 0

14

00 311.361 3.25 5.75 2.156 0 -4.002 -5.729 402.771 -0.858 358.428 -0.075 86.196 -1 0

15

19 416.884 0 6 4.509 0 -5.904 -6.832 1576.617 -0.125 2366.428 0.447 100 0 1

16

22 331.373 2 5 3.408 0 -4.421 -6.135 576.764 -0.934 272.909 0.32 96.316 -1 0

17

58 350.779 0 4 4.668 0 -5.497 -6.103 3599.546 0.33 7499.326 0.501 100 1 0

6


Compoud

Code Structure

PASS


mol MW

a donorHB

b accptHB c

QPlogPo/w d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

18

52 340.381 0 6 3.258 0 -3.813 -5.961 1690.493 -0.286 872.581 0.003 100 0 0

19

11 395.432 3 8.5 1.789 0 -4.051 -6.288 80.543 -1.927 33.305 -0.114 71.533 -2 0

20

29 240.261 2 4 1.963 0 -3.081 -5.287 517.004 -0.81 242.477 -0.112 87.007 -1 0

21

63 367.234 0 4 4.903 0 -5.827 -6.144 3599.524 0.373 9612.923 0.576 100 1 1

22

27 341.368 0.25 5.25 3.953 0 -4.959 -6.839 1600.135 -0.428 822.279 0.365 100 0 0

23

29 420.264 0.25 5.25 4.53 0 -5.829 -6.8 1601.212 -0.261 2184.412 0.511 100 0 1

24

21 396.466 0 6 3.953 0 -4.374 -5.881 1373.977 -0.361 945.613 0.257 100 0 0

7


Compoud

Code Structure

PASS


mol MW

a donorHB

b accptHB

c QPlogPo/w

d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

25

17 382.439 0 6 4.08 0 -5.374 -7.05 1504.24 -0.3 1016.069 0.345 100 0 0

26

64 367.234 0 4 4.971 0 -5.963 -6.153 3593.436 0.403 10000 0.588 100 1 1

27

50 334.324 0 4 4.439 0 -5.205 -6.101 3590.295 0.286 5940.807 0.427 100 1 0

28

25 357.368 1.25 6 3.294 0 -4.879 -6.719 484.945 -1.035 226.267 0.282 94.299 -2 0

29

39 316.334 0 4 4.165 0 -4.72 -6.206 3792.074 0.176 3053.375 0.37 100 1 0

30

16 427.436 0 7 3.32 0 -5.446 -7.034 179.98 -1.398 102.664 0.242 86.748 -2 0

31

25 346.406 0 6 3.193 0 -4.297 -5.601 1328.853 -0.287 920.553 0.069 100 0 0

32

26 431.364 0.25 7.25 2.652 1 -4.981 -6.659 39.009 -2.316 14.844 0.201 57.993 -2 0

8


Compound

Code Structure

PASS


mol MW

a donorHB


d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

33

16 427.436 0 7 3.321 0 -5.451 -7.042 179.876 -1.401 102.312 0.243 86.749 -2 0

34

53 401.679 0 4 5.341 1 -6.464 -6.085 3589.377 0.505 10000 0.693 100 2 1

35

63 401.679 0 4 5.309 1 -6.293 -5.996 3962.94 0.538 10000 0.675 100 2 1

36

38 355.395 0.25 5.25 4.269 0 -5.548 -6.773 1599.827 -0.453 822.108 0.53 100 0 0

38

55 279.298 0.25 5.25 2.607 0 -3.613 -5.564 1324.037 -0.397 670.054 -0.057 100 0 0

41

272.69 1 5.2 2.271 0 -3.547 -5.415 1105.09 -0.296 1359.529 -0.193 94.714 0 0

43

25 272.751 1 3 3.96 0 -4.802 -5.497 5378.355 0.595 10000 0.261 100 2 0

45

65 313.743 0.25 5.25 3.103 0 -4.359 -5.513 1324.178 -0.243 1653.382 0.062 100 0 0

9


Compound

Code Structure

PASS


mol MW

a donorHB


d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

46

70 347.803 1 4.5 4.439 0 -5.384 -6.385 2682.972 -0.01 3546.978 0.496 100 0 0

47

53 411.862 2 8.5 2.359 0 -5.003 -6.379 167.739 -1.307 181.613 0.001 80.572 -2 0

48

76 347.803 1.5 5 3.864 0 -5.152 -6.106 1646.677 -0.149 2092.798 0.388 100 0 0

49

71 374.826 0 6 3.864 0 -5.274 -6.324 1145.32 -0.363 1413.531 0.24 100 0 0

50

71 374.826 0 6 3.871 0 -5.2 -6.261 1189.615 -0.335 1472.706 0.237 100 0 0

51

63 374.826 0 6 3.764 0 -4.582 -5.917 1691.316 -0.129 2154.251 0.131 100 0 0

10


Compound

Code Structure

PASS


mol MW

a donorHB


d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

52

48 375.813 0.25 5.25 4.451 0 -5.711 -6.768 1600.179 -0.271 2028.812 0.486 100 0 1

53

48 389.84 0.25 5.25 4.821 0 -6.205 -6.551 1730.851 -0.243 2208.468 0.665 100 0 1

54

50 333.776 0 5 3.818 0 -4.622 -6.111 2705.983 0.127 3580.129 0.165 100 1 0

55

55 333.776 0 5.5 3.458 0 -4.329 -6.039 2101.016 0.021 2723.46 0.022 100 1 0

56

64 382.848 0 4 5.353 1 -6.128 -6.519 3940.725 0.283 5374.556 0.81 100 1 1

57

62 368.769 0 4 4.944 0 -5.973 -6.044 3591.709 0.451 10000 0.555 100 2 1

58

42 362.815 0 4.75 4.477 0 -5.026 -5.85 3680.28 0.204 4991.791 0.402 100 1 0

11


Compound

Code Structure

PASS


mol MW

a donorHB


d

Rule of

Five e

QPlogS f

QPlogHERG g

QPPCaco h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

59

44 362.815 0 4.75 4.55 0 -5.361 -6.149 3678.953 0.185 4989.898 0.435 100 1 0

60

51 362.815 0 4.75 4.547 0 -5.423 -6.206 3598.344 0.171 4871.847 0.438 100 1 0

61

53 376.798 1 6 4.031 0 -6.224 -5.059 53.034 -1.249 64.93 0.31 81.417 -2 1

62

49 348.788 1 4.75 3.9 0 -5.354 -6.158 1090.576 -0.341 1340.645 0.449 100 0 0

63

27 395.801 1 5 3.814 0 -5.496 -6.097 200.884 -1.286 215.087 0.526 90.494 -2 0

64

27 419.694 1 4 5.387 1 -6.673 -6.11 1604.219 -0.031 8809.226 0.797 100 0 1

65

30 419.694 1 4 5.451 1 -6.79 -6.103 1614.375 0 10000 0.806 100 1 1

12


Compound

Code Structure

PASS


mol MW

a donorHB


d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

66

26 419.694 1 4 5.759 1 -7.172 -6.601 1858.928 -0.027 8684.312 0.931 100 0 1

67

62 385.224 0 4 5.173 1 -6.264 -6.045 3600.989 0.495 10000 0.629 100 2 1

68

21 454.139 1 4 5.73 1 -7.002 -5.768 1656.896 0.132 10000 0.875 100 1 1

69

66 436.124 0 4 5.812 1 -7.059 -5.934 3963.554 0.704 10000 0.802 100 2 1

70

12 378.857 1 4 4.987 0 -6.003 -5.739 1646.649 -0.274 2089.779 0.826 100 0 1

71

27 378.857 1 4 5.481 1 -6.721 -6.209 2061.927 -0.213 2666.482 0.992 100 0 1

72

62 346.815 0 4 4.815 0 -5.887 -6.221 3597.212 0.23 4870.198 0.638 100 1 1

13


Compound

Code Structure

PASS


mol MW

a donorHB


d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

73

56 354.813 0 6 3.198 0 -4.584 -5.695 1289.687 -0.147 2324.229 -0.036 100 0 0

74

09 350.804 1 4 4.579 0 -5.441 -6.207 1670.559 -0.266 2124.055 0.598 100 0 0

75

23 416.884 0 6 4.581 0 -6.18 -7.029 1504.027 -0.15 2506.54 0.47 100 0 1

76

32 430.911 0 6 4.975 0 -6.37 -7.047 1497.535 -0.287 2433.655 0.57 100 0 1

77

23 430.911 0 6 4.914 0 -6.848 -7.022 1508.832 -0.185 2472.923 0.647 100 0 1

78

35 380.851 0 6 3.699 0 -5.065 -5.547 1328.765 -0.133 2271.197 0.197 100 0 0

79

15 446.91 0 6.75 4.64 0 -6.327 -6.932 1504.129 -0.234 2505.655 0.444 100 0 1

14


Compound

Code Structure

PASS


mol MW

a donorHB

b accptHB

c QPlogPo/w

d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

80

54 448.91 1 5.5 5.781 1 -7.996 -7.87 1744.15 -0.183 2227.079 1.117 100 0 1

81

42 372.813 0 4.5 4.582 0 -5.801 -6.546 1803.475 -0.077 2309.011 0.572 100 0 1

82

30 485.774 0 6 5.598 1 -7.765 -6.921 1510.167 0.154 10000 0.728 100 1 1

83

23 461.881 0 7 3.826 0 -6.22 -6.954 179.893 -1.266 252.465 0.371 89.71 -2 1

84

22 461.881 0 7 3.825 0 -6.214 -6.946 179.951 -1.264 253.264 0.37 89.706 -2 1

85

68 437.798 1 6.5 3.257 0 -5.771 -6.489 64.817 -1.929 63.409 0.403 78.44 -2 1

86

27 368.794 1 4 4.816 0 -5.806 -6.09 1674.108 -0.157 3852.713 0.641 100 0 1

15


Compound

Code Structure

PASS


mol MW

a donorHB

b accptHB

c QPlogPo/w

d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

87

33 391.813 1.25 6 3.781 0 -5.607 -6.644 485.01 -0.891 558.333 0.393 100 -1 0

88

52 454.71 0.25 5.25 5.029 1 -6.582 -6.72 1601.305 -0.104 5389.782 0.632 100 0 1

89

37 414.85 0 7 3.974 0 -5.154 -6.465 1928.514 -0.048 2482.352 0.174 100 0 0

91

43 327.769 0.25 5.25 3.562 0 -4.784 -5.73 1707.343 -0.219 2176.078 0.182 100 0 0

92

32 316.786 1 4 4.085 0 -4.789 -5.396 1523.705 -0.367 1921.937 0.379 100 0 0

93

24 364.83 1 4 4.528 0 -4.871 -5.371 1745.76 -0.253 2226.909 0.566 100 0 0

94

65 367.234 0 4 4.997 0 -6.054 -6.224 3586.415 0.407 10000 0.593 100 1 1

16


Compound

Code Structure

PASS


mol MW

a donorHB

b accptHB

c QPlogPo/w

d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

95

33 364.83 1 4 5.299 1 -6.636 -6.963 2084.559 -0.236 2697.369 0.856 100 0 1

96

49 299.759 2 5 2.256 0 -2.814 -6.148 226.01 -0.114 270.621 0.007 82.286 1 0

97

31 429.7 1 4 5.15 1 -6.295 -6.175 1671.778 -0.099 5643.255 0.739 100 0 1

98

27 378.857 1 4 5.481 1 -6.721 -6.209 2061.913 -0.213 2666.463 0.992 100 0 1

99

31 368.794 1 4 4.697 0 -5.499 -5.956 1852.593 -0.134 3541.911 0.6 100 0 0

100

33 330.813 1 4 4.282 0 -4.88 -5.44 1507.394 -0.441 1899.502 0.479 100 0 0

101

13 394.813 2 6 3.778 0 -5.207 -4.295 41.336 -1.385 49.533 0.176 77.998 -2 0

17


Compound

Code Structure

PASS


mol MW

a donorHB

b accptHB

c QPlogPo/w

d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

102

20 419.694 1 4 5.727 1 -7.09 -6.659 2548.821 0.134 10000 0.86 100 1 1

103

16 394.813 1 5 4.687 0 -5.42 -4.418 140.435 -0.823 185.799 0.36 92.826 -1 0

104

29 466.882 0 7.5 4.597 0 -5.741 -7.085 2179.056 -0.005 2832.695 0.353 100 0 1

105

36 449.295 0 7 4.48 0 -5.921 -6.395 1929.063 0.111 6126.011 0.303 100 1 1

109

30 459.934 0 3.5 6.946 1 -7.669 -7.318 3702.805 0.046 5024.711 1.386 100 1 1

110

42 359.814 0 3.5 5.365 1 -6.11 -6.833 2945.608 -0.054 3923.822 0.762 100 0 1

18


Compound

Code Structure

PASS


mol MW

a donorHB

b accptHB

c QPlogPo/w

d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

111

48 438.71 0 3.5 5.941 1 -7.022 -6.809 2854.577 0.104 10000 0.916 100 1 1

112

35 384.824 0 5 4.513 0 -6.897 -6.954 595.74 -0.898 697.368 0.507 100 -1 1

113

34 394.259 0 3.5 5.234 1 -5.368 -5.554 3120.142 0.129 6853.349 0.677 100 1 0

114

42 394.259 0 3.5 5.871 1 -6.879 -6.756 2945.422 0.109 9687.251 0.89 100 1 1

115

35 402.882 0 4.5 5.759 1 -6.891 -6.865 2865.822 -0.163 3809.07 0.888 100 0 1

116

10 405.84 1 5 4.806 0 -6.181 -6.549 905.141 -0.74 1095.977 0.69 100 -1 1

19


Compound

Code Structure

PASS


mol MW

a donorHB

b accptHB

c QPlogPo/w

d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

117

29 389.84 0 4.25 5.412 1 -6.268 -6.758 2870.049 -0.143 3815.248 0.735 100 0 1

118

20 375.813 1 4.25 4.865 0 -5.882 -6.691 1634.581 -0.379 2076.114 0.66 100 0 1

119

26 375.813 1 4.25 4.71 0 -6.042 -6.707 892.281 -0.671 1079.158 0.684 100 0 1

120

11 419.866 0 5 5.254 1 -5.787 -6.248 2795.388 -0.194 3708.086 0.617 100 0 1

121

39 373.841 0 3.5 5.68 1 -6.733 -6.774 2870.725 -0.084 3816.222 0.935 100 0 1

122

35 404.812 0 4.5 4.604 0 -6.118 -6.738 353.394 -1.124 396.57 0.66 100 -2 1

123

40 404.812 0 4.5 4.611 0 -6.153 -6.77 352.41 -1.132 395.366 0.663 100 -2 1

20


Compoud

Code Structure

PASS


mol MW

a donorHB

b accptHB

c QPlogPo/w

d

Rule of

Five e

QPlogS f QPlogHERG

g QPPCaco

h QPlogBB

i QPPMDCK

j QPlogKhsa

k

Percent Human

Oral Absorption l

CNS m

Rule of

Three n

124

32 404.812 0 4.5 4.76 0 -5.49 -6.473 1210.044 -0.494 1500.029 0.545 100 0 0

125

47 438.71 0 3.5 5.943 1 -7.024 -6.811 2857.121 0.104 10000 0.916 100 1 1

126

42 377.805 0 3.5 5.179 1 -5.388 -5.558 3048.312 0.134 7369.295 0.649 100 1 0

127

22 391.813 2 5 3.995 0 -5.726 -6.619 314.469 -1.231 349.575 0.497 95.039 -2 1

128

23 375.813 1 4.25 4.337 0 -4.907 -5.462 1070.465 -0.457 1313.898 0.544 100 0 0

a Molecular weight of the molecule;

b Estimated number of hydrogen bond that would be donated by the solute to water molecules in an aqueous solution (acceptable range: 0.0 to 6.0);

c Estimated number of hydrogen bonds that would be accepted by the

solute from water molecules in an aqueous solution (acceptable range: 2.0 to 20); d Predicted octanol/water partition co-efficient log p (acceptable range: −2.0 to 6.5);

e Number of violations of Lipinski’s rule of five;

f Predicted aqueous solubility in mol/L

(acceptable range: −6.5 to 0.5); g Predicted IC50 value for blockage of HERG K+ channels (concern below - 5.0);

h Predicted Caco-2 cell permeability in nm/s (acceptable range: < 25 is poor and > 500 is great);

i Predicted brain/blood partition coefficient

(acceptable range: -3.0 to -1.2); j Predicted apparent MDCK cell permeability in nm/s;

k Prediction of binding to human serum albumin;

l Percentage of human oral absorption (< 25% is poor and > 80% is high);

m Predicted central nervous system activity on

a -2 (inactive) to +2 (active) scale. n number of violation to Jargan’s rule of three

Synthesized quinazoline analogues having more than 50% PASS predicted anti-convulsant activity and obeying rule of Five and Three

21

Figure 1. IR Spectra of Compound 5

Figure 2. 1HNMR Spectrum of Compound 5

22

Figure 3. 13

C NMR Spectrum of Compound 5

Figure 4. Mass spectrum of Compound 5

23



24

Figure 7. 13



25



26

Figure 11. 13



27



28

Figure 15. 13



29



30

Figure 19. 13



31



32

Figure 23. 13



33



34

Figure 27. 13



35



36

Figure 31. 13



37



38

Figure 35. 13



39



40

Figure 39. 13



41



42

Figure 43. 13



43



44

Figure 47. 13



45



46

Figure 51. 13



47



48

Figure 59. 13



Supplementary Information Anti-convulsant Potential of ... · mol MW a donorHB b iaccptHB c...

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