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A Computational Drug Repositioning Case Study Prashant S. Kharkar1*, Ponnadurai Ramasami2, Yee S

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

Discovery of Anti-Ebola Drugs: A Computational Drug Repositioning Case Study

Prashant S. Kharkar1*, Ponnadurai Ramasami2, Yee Siew Choong3, Lydia Rhyman2 and Sona
Warrier1
1SPP School of Pharmacy and Technology Management, SVKM’s NMIMS,
V. L. Mehta Road, Vile Parle (West), Mumbai-400 056. INDIA.
2 Computational Chemistry Group, Department of Chemistry, Faculty of Science,
University of Mauritius, Réduit 80837, Mauritius
3Institute for Research in Molecular Medicine (INFORMM), Universiti Sains Malaysia,
Malaysia

Contents

  • Sr. No.
  • Description

Table 1S

Page No.

123456
1
Figure 1S Figure 2S Figure 3S Figure 4S Figure 5S
28 29 30 31 32
Table 1S. Top hits (#100) identified from EON screening using query 1

Estimated Free Energy of Binding (kcal/mol)
Sr. No.
EON_ Shape Tanimoto
Structure

  • Drug
  • ET_pb ET_coul ET_combo
  • Rank

OH
O
Br

N
O

S

  • 1
  • 1
  • -9.88

O
HO

OO
O
S

O
S

  • 2
  • Sitaxentan
  • 0.633
  • 0.914
  • 0.926
  • 0.294
  • 1
  • -14.37

HN
O

Cl
ON

O
HO

  • 3
  • Alitretinoina
  • 0.66
  • 0.91
  • 0.906
  • 0.246
  • 2
  • -3.91

NH2
S

N

N
O

O
HN

O
S

  • 4
  • Ceftriaxone
  • 0.606
  • 0.937
  • 0.823
  • 0.217
  • 3
  • -12.33

N

  • S
  • N
  • O

O

  • HO
  • O

N
NH

O

56
Acitretina Cidofovir
0.637 0.473
0.936 0.633
0.809 0.783
0.172
0.31
45
-3.71 -4.21

O
OH

HO O
NH2
HO

  • N
  • N

P
HO
O
O

NN
N
N

  • 7
  • Telmisartan
  • 0.601
  • 0.908
  • 0.775
  • 0.174
  • 6
  • -6.46

OH
O

Nateglinidea Ceftizoxime

  • 0.54
  • 0.874

0.88
0.745 0.735
0.205 0.178
78
-3.78

HN O

89

OH
O

H2

N
S
OH

  • N
  • O

O
N
S
O

  • 0.557
  • -11.35

NH
O
N

OH
O
O

  • 10
  • Treprostinil
  • 0.432
  • 0.846
  • 0.732
  • 0.301
  • 9
  • -3.41

O
HO

  • O
  • O

S
N

OH
S

11 12
Tenoxicam Dicoumarol
0.367 0.368
0.817 0.615

  • 0.71
  • 0.343

0.295
10 11
-7.86 -6.06

  • O
  • HN

N

  • O
  • OH

O

0.663

OH

  • O
  • O

  • O
  • Cl

  • O
  • Cl

HO

13 14
Ethacrynic acid Chlorambucila
0.478 0.466
0.847 0.867
0.656 0.646
0.177
0.18
12 13
-4.13 -3.14

O

O

  • Cl
  • OH

N
Cl

O
S

HO
N

  • NH
  • OH

  • 15
  • Ticarcillin
  • 0.52
  • 0.664
  • 0.643
  • 0.123
  • 14
  • -17.89

O

  • O
  • O

S

OH
N

16 17
Nitroxoline Nedocromil

  • 0.41
  • 0.824

0.603
0.641 0.637
0.232 0.316
15 16
-5.31
-4.2

N+

O

O–

  • O
  • O

O

  • HO
  • OH

0.321

N

  • O
  • O

S
NH 2

O

N

  • HO
  • S
  • N
  • NH

O
O
O
N

  • 18
  • Aztreonam
  • 0.417
  • 0.609
  • 0.636
  • 0.219
  • 17
  • -5.13

O
O
HO

19 20
Bexarotenea Olmesartan
0.381 0.375
0.862 0.593
0.616 0.611
0.235 0.237
18 19
-4.58 -6.28

HO
O

N
N

  • HN
  • N

NO
N
OH
HO

  • O
  • OH

O

O

21 22
Aspartame Cinoxacin
0.284 0.313
0.118 0.748
0.605 0.604
0.32 0.29
20 21
-3.59 -5.66

O
NH

NH2

  • O
  • O

O
HO

N
O
N

  • N
  • N

HO

  • 23
  • Minocycline
  • 0.346
  • 0.602
  • 0.594
  • 0.248
  • 22
  • -4.65

H2

N
OH

  • O
  • O
  • OH
  • O
  • OH

  • NH2
  • O

N
OH
F
O

24 25 26
Sparfloxacin Ceftibuten
0.156
0.26
0.061 0.533 0.609
0.591 0.589 0.588
0.435 0.329 0.051
23 24 25
-5.06
-14.71
-4.95

N

  • HN
  • F

HO
O

N

H2

N
NH

O
S
S
O
N

  • O
  • OH

  • O
  • OH

O

OH
NH
O
O

  • Pemetrexed
  • 0.538

N

H2

N
HN
HN

F
OH
HO

  • N
  • N

HO

27 28
Fludarabine Repaglinidea
0.365
0.41

  • 0.58
  • 0.588

0.574
0.223 0.164
26 27
-5.53 -5.61

  • O
  • NH2

N
P
O
HO
N
O

O
N
O
OH

0.832

NH
O

O

H2

N

  • N
  • N

O

29 30
Sulfacytine Fluvastatinb
0.303 0.335
0.768 0.788
0.573 0.568

  • 0.27
  • 28

29
-4.09 -3.53

S
N

  • H
  • O

N

0.233

F

  • OH
  • O

  • HO
  • OH

HO
O
O

N

31 32

  • Ribavirin
  • 0.216

0.46
0.072 0.861
0.561 0.558
0.345 0.098
30 31
-4.52 -3.74

OH
N

H2

N
N
OH

F
N

Pitavastatin

OH

  • OH
  • OH
  • O

O
OH P

  • O
  • N

N
OH

F3

  • C
  • N

NH
O
O

33 34

  • Fosaprepitant
  • 0.43
  • 0.743

0.144
0.552 0.544
0.121 0.268
32 33
-5.64 -5.47

CF 3
F

O
OH O
N
N

  • Cilazapril
  • 0.276

NH
O
O

  • N
  • N

H2

N
O
N

35 36

  • Tenofovirc
  • 0.373

0.285
0.611 0.752
0.543 0.536

  • 0.17
  • 34

35
-5.65 -5.07

O
OH
N
P

OH

Cl
O

O

  • Atovaquone
  • 0.251

HO

HN
O
O
S

O

  • N
  • N

37 38
Sulfadimethoxine
Cyclacillin

  • 0.28
  • 0.746

0.127
0.536 0.531
0.256 0.341
36 37
-4.39

NH2
O

HO
O
O
N
O

S

H2

N

  • 0.189
  • -14.26

NH

  • N
  • OH
  • Cl

HO

39 40
Demeclocycline Fosphenytoin
0.223 0.395
0.523 0.593

  • 0.53
  • 0.306

0.134
38 39
-4.44
-5.3

O
OH

  • NH2
  • O
  • OH
  • O
  • OH

HO O
OH
O

P

  • N
  • O

0.529

HN
O

  • N
  • N

HO

H2

N
NH
OH

  • 41
  • Tigecycline
  • 0.314
  • 0.688
  • 0.528
  • 0.214
  • 40
  • -5.24

  • O
  • O
  • OH
  • O
  • OH

O

HN

HO
O

42 43 44
Fosfomycin Penicillin V Sulfadoxine
0.322 0.394 0.261
0.57
0.804 0.735
0.526 0.518 0.516
0.204 0.125 0.254
41 42 43
-4.1
-8.79 -4.37

P
HO
O

HN
S
O
N
O

O
O

OH

O
HN
O
O
S

O

  • N
  • N

NH2

N

  • N
  • N
  • O

  • 45
  • Tasosartan
  • 0.396
  • 0.733
  • 0.515
  • 0.12
  • 44
  • -7.76

NN
N
NH

OH
HO
OH

  • O
  • HN

O
N

  • N
  • N

N

N

46 47

  • Regadenoson
  • 0.168

0.208
0.054 0.518
0.514 0.514
0.346 0.306
45 46
-5.17 -3.83

N
NH2

  • OH
  • N

OH

OH

O

Oxytetracycline

NH2
OH

  • OH
  • O
  • OH
  • O

N
N

N

  • N
  • N
  • NH

48 49
Pazopanib Captopril

  • 0.25
  • 0.081
  • 0.506

0.506
0.257 0.175
47 48
-7.35

OS

H2

N
O

SH
O
O

  • 0.331
  • 0.8
  • -16.74

N
HO

Cl
O
O

S

50 51
Chlorpropamide
Furosemide
0.263 0.269

  • 0.7
  • 0.503

0.497

  • 0.24
  • 49

50
-4.1

NH
NH
O

O
O

H2

N
S
OH
O

  • 0.758
  • 0.228
  • -4.58

  • Cl
  • N

H

O

OSN
F
O

N

N

52 53
Rosuvastatinb Sulfamethizole
0.41 0.36
0.855 0.763
0.496 0.496
0.086 0.136
51 52
-3.05 -5.27

OH

  • OH
  • OH
  • O

  • S
  • N

O
N

H2

N
S
NH

O

OH
O
P
HO
OH

O
P

54 55

  • Zoledronate
  • 0.135

0.356
0.268 0.761
0.496 0.493
0.361 0.136
53 54
-4.38
-4.1

OH NN
HO

O
HN

O

  • S
  • NH2

Sulfacetamide

O

OH
OH

HO

56 57

  • Ascorbic acidd
  • 0.231

0.366
0.758 0.808
0.492 0.486

  • 0.262
  • 55

56
-2.86

O

  • O
  • HO

HO
O

O
N
O

S
NH

  • Azidocillin
  • 0.12
  • -13.11

N

+

N

–

N

OH
O

58 59

  • Naproxen
  • 0.28
  • 0.77

0.75
0.486
0.48
0.206 0.138
57 58
-3.87 -6.59

O

H2

N
OS

S
NH
O

  • Sulfathiazole
  • 0.343

N

O

60 61
Beclomethasonea
Cefacetrile

HO

0.139 0.246
0.011 0.724
0.479 0.477
0.341 0.231
59 60
-3.45 -8.14

Cl OH
HO

O

O

OH
O
O
O
N
N

O
NH
S

NH2
S

N

N
O

O
HN

O
S

  • 62
  • Cefmenoxime
  • 0.276
  • 0.741
  • 0.476
  • 0.2
  • 61
  • -8.23

N
S
N

  • HO
  • O

N

N
N

  • N
  • O

N

  • 63
  • Entacapone
  • 0.301
  • 0.748
  • 0.473
  • 0.172
  • 62
  • -4.87

O–

+

  • N
  • OH

  • O
  • OH

N
OH

OH

O

64 65

  • Tetracycline
  • 0.212

0.224
0.514 0.525
0.472 0.472

  • 0.26
  • 63

64
-4.58 -4.04

NH2
OH

O

  • OH
  • O
  • OH
  • O

  • OH
  • O
  • OH
  • OH

OH

  • HO
  • N

H

  • Clomocycline
  • 0.248

O
HO

  • N
  • Cl

  • O
  • O

  • HO
  • N

H

N
N

66 67

  • Balsalazide
  • 0.34
  • 0.602

0.735
0.472 0.471
0.132 0.214
65 66
-4.57

OH

  • HO
  • O

SO
HN
S

  • Cefalotin
  • 0.258
  • -13.17

  • N
  • O

O
O

  • HO
  • O

OH

68 69

  • Ethynodiola
  • 0.071

0.348
0.011 0.761
0.471 0.469

  • 0.4
  • 67

68
-4.9

HO

ON
NH
O
S

  • Sulfamethoxzole
  • 0.121
  • -4.62

O

H2

N

HO
O

Epoprostenola Gemfibrozila
0.123 0.378
0.599 0.804
0.468 0.467
0.345 0.089
69 70
-3.69 -3.29

OH

70 71

OH
O

O
O

HO

N
O

S
O

72 73
Sulfisoxazole Amdinocillin
0.348 0.246
0.755 0.102
0.466 0.466
0.119 0.219
71 72
-5.03

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  • Advances in Antimicrobial Resistance Monitoring Using Sensors and Biosensors: a Review

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