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

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A Computational Drug Repositioning Case Study Prashant S. Kharkar1*, Ponnadurai Ramasami2, Yee S 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 Page No. 1 Table 1S 1 2 Figure 1S 28 3 Figure 2S 29 4 Figure 3S 30 5 Figure 4S 31 6 Figure 5S 32 Table 1S. Top hits (#100) identified from EON screening using query 1 Estimated Sr. EON_ Shape Free Energy Drug Structure ET_pb ET_coul ET_combo Rank No. Tanimoto of Binding (kcal/mol) OH O Br N O 1 1 S -9.88 HO O O O S O O 2 Sitaxentan S 0.633 0.914 0.926 0.294 1 -14.37 HN O Cl O N O HO 3 Alitretinoina 0.66 0.91 0.906 0.246 2 -3.91 NH 2 S N N O O HN 4 Ceftriaxone S 0.606 0.937 0.823 0.217 3 -12.33 N O S N O HO O N N O H O a 5 Acitretin O 0.637 0.936 0.809 0.172 4 -3.71 OH HO NH 2 HO N N 6 Cidofovir P O 0.473 0.633 0.783 0.31 5 -4.21 HO O O N N N N 7 Telmisartan 0.601 0.908 0.775 0.174 6 -6.46 OH O 8 Nateglinidea HN 0.54 0.874 0.745 0.205 7 -3.78 OH O O H N 2 S OH N O N S O 9 Ceftizoxime N 0.557 0.88 0.735 0.178 8 -11.35 H O N O OH O 10 Treprostinil OH 0.432 0.846 0.732 0.301 9 -3.41 O HO O O S N OH 11 Tenoxicam S 0.367 0.817 0.71 0.343 10 -7.86 O HN N O OH O 12 Dicoumarol 0.368 0.615 0.663 0.295 11 -6.06 OH O O O Cl O Cl HO 13 Ethacrynic acid 0.478 0.847 0.656 0.177 12 -4.13 O O Cl OH a 14 Chlorambucil N 0.466 0.867 0.646 0.18 13 -3.14 Cl O S HO N NH OH 15 Ticarcillin O 0.52 0.664 0.643 0.123 14 -17.89 O O S OH N 16 Nitroxoline 0.41 0.824 0.641 0.232 15 -5.31 + N – O O O O HO OH 17 Nedocromil N O 0.321 0.603 0.637 0.316 16 -4.2 O O S NH 2 O HO S N NH N O 18 Aztreonam O O N 0.417 0.609 0.636 0.219 17 -5.13 O O HO a 19 Bexarotene HO 0.381 0.862 0.616 0.235 18 -4.58 O N N HN N 20 Olmesartan 0.375 0.593 0.611 0.237 19 -6.28 N N OH HO O O O OH O 21 Aspartame 0.284 0.118 0.605 0.32 20 -3.59 NH O NH2 O O O HO 22 Cinoxacin N 0.313 0.748 0.604 0.29 21 -5.66 N O N N HO 23 Minocycline 0.346 0.602 0.594 0.248 22 -4.65 H 2N OH O O OH O OH NH2 O OH F O 24 Sparfloxacin N N 0.156 0.061 0.591 0.435 23 -5.06 HN F HO O N H 2N NH S 25 Ceftibuten S 0.26 0.533 0.589 0.329 24 -14.71 O N O O OH O OH O OH N H O O 26 Pemetrexed N 0.538 0.609 0.588 0.051 25 -4.95 H 2N HN HN F OH HO N N HO 27 Fludarabine O 0.365 0.58 0.588 0.223 26 -5.53 NH 2 P N HO O N O O N O OH 28 Repaglinidea 0.41 0.832 0.574 0.164 27 -5.61 N H O O H2 N O N N 29 Sulfacytine S 0.303 0.768 0.573 0.27 28 -4.09 N O H N b 30 Fluvastatin F 0.335 0.788 0.568 0.233 29 -3.53 OH O HO OH HO O O N 31 Ribavirin OH 0.216 0.072 0.561 0.345 30 -4.52 N H2 N N OH F 32 Pitavastatin N 0.46 0.861 0.558 0.098 31 -3.74 OH OH OH O O OH O N N P OH F3 C N O NH O 33 Fosaprepitant 0.43 0.743 0.552 0.121 32 -5.64 CF 3 F O OH O N N 34 Cilazapril NH 0.276 0.144 0.544 0.268 33 -5.47 O O N N H2 N N O c O 35 Tenofovir OH 0.373 0.611 0.543 0.17 34 -5.65 N P OH Cl O 36 Atovaquone 0.285 0.752 0.536 0.251 35 -5.07 HO O H O O N S N N O 37 Sulfadimethoxine 0.28 0.746 0.536 0.256 36 -4.39 NH 2 O HO O O N O S H 2N 38 Cyclacillin NH 0.189 0.127 0.531 0.341 37 -14.26 N OH Cl HO 39 Demeclocycline O 0.223 0.523 0.53 0.306 38 -4.44 OH NH2 O OH O OH HO O OH P O N O 40 Fosphenytoin HN 0.395 0.593 0.529 0.134 39 -5.3 O N N HO H 2N NH OH 41 Tigecycline O O OH O OH 0.314 0.688 0.528 0.214 40 -5.24 O HN HO O 42 Fosfomycin P 0.322 0.57 0.526 0.204 41 -4.1 HO O S H N O N 43 Penicillin V O 0.394 0.804 0.518 0.125 42 -8.79 O O OH O H O O N S 44 Sulfadoxine 0.261 0.735 0.516 0.254 43 -4.37 N N O NH 2 N N N O 45 Tasosartan 0.396 0.733 0.515 0.12 44 -7.76 N N N NH OH HO OH O N HN 46 Regadenoson N N N 0.168 0.054 0.514 0.346 45 -5.17 O N N NH2 OH OH N OH 47 Oxytetracycline 0.208 0.518 0.514 0.306 46 -3.83 NH2 OH OH O OH O O N N N N N NH 48 Pazopanib 0.25 0.081 0.506 0.257 47 -7.35 O S H 2N O SH O O 49 Captopril N 0.331 0.8 0.506 0.175 48 -16.74 HO Cl O O 50 Chlorpropamide S 0.263 0.7 0.503 0.24 49 -4.1 N N O H H O O H2 N S OH O 51 Furosemide Cl N 0.269 0.758 0.497 0.228 50 -4.58 H O O F O S N N 52 Rosuvastatinb N 0.41 0.855 0.496 0.086 51 -3.05 OH OH OH O S N O 53 Sulfamethizole N 0.36 0.763 0.496 0.136 52 -5.27 H 2N S NH O OH O P HO OH O 54 Zoledronate P 0.135 0.268 0.496 0.361 53 -4.38 OH N HO N O HN S NH 2 55 Sulfacetamide O 0.356 0.761 0.493 0.136 54 -4.1 O OH OH d HO 56 Ascorbic acid O 0.231 0.758 0.492 0.262 55 -2.86 HO O HO O O N O S 57 Azidocillin NH 0.366 0.808 0.486 0.12 56 -13.11 N + N – N OH 58 Naproxen O 0.28 0.77 0.486 0.206 57 -3.87 O H 2N O S NH 59 Sulfathiazole O 0.343 0.75 0.48 0.138 58 -6.59 S N O a 60 Beclomethasone HO 0.139 0.011 0.479 0.341 59 -3.45 Cl HO O OH OH O O O O 61 Cefacetrile N N 0.246 0.724 0.477 0.231 60 -8.14 O N S H NH2 S N N O O HN S 62 Cefmenoxime 0.276 0.741 0.476 0.2 61 -8.23 N O S N HO O N N N N O 63 Entacapone N 0.301 0.748 0.473 0.172 62 -4.87 – O + N OH O OH OH N OH 64 Tetracycline 0.212 0.514 0.472 0.26 63 -4.58 NH2 OH OH O OH O O OH O O OH OH OH HO N H 65 Clomocycline O 0.224 0.525 0.472 0.248 64 -4.04 N HO Cl O O HO N H N 66 Balsalazide N 0.34 0.602 0.472 0.132 65 -4.57 OH HO O S O 67 Cefalotin HN S 0.258 0.735 0.471 0.214 66 -13.17 N O O O HO O OH 68 Ethynodiola 0.071 0.011 0.471 0.4 67 -4.9 HO O N NH O S 69 Sulfamethoxzole O 0.348 0.761 0.469 0.121 68 -4.62 H2N HO O a 70 Epoprostenol OH 0.123 0.599 0.468 0.345 69 -3.69 OH O O 71 Gemfibrozila O 0.378 0.804 0.467 0.089 70 -3.29 HO N O 72 Sulfisoxazole O 0.348 0.755 0.466 0.119 71 -5.03 H 2N S NH O HO O O N S 73 Amdinocillin N 0.246 0.102 0.466 0.219 72 -14.25 N O OH F O 74 Besifloxacin N N 0.05 0.011 0.464 0.414 73 -4.99 Cl NH2 O O S N 75 Tazobactam N N N 0.114 0.621 0.463 0.349 74 -4.91 O O HO NH 2 N O 76 Sulfapyridine S 0.338 0.751 0.462 0.124 75 -4.08 N H O N N N N O 77 Cefazolin HN S 0.262 0.741 0.462 0.2 76 -14.78 N S S O N N HO O NH 2 N O 78 Sulfadiazine S 0.206 0.688 0.46 0.254 77 -4.57 N N H O N O 79 Sulfisoxazole O 0.328 0.745 0.456 0.129 78 -4.76 H 2N S NH O OH O O O O N 80 Cefapirin O S 0.27 0.737 0.455 0.186 79 -13.38 N S H N NH S O N H 2N O S N 81 Ceforanide HO O 0.257 0.649 0.454 0.197 80 -13.58 N N N OH O H 2N O N 82 Sulfamerazine 0.306 0.729 0.454 0.148 81 -4.81 S N N O H O H O N N S 83 Sulfametopyrazine 0.335 0.743 0.453 0.118 82 -4.82 N O NH 2 S O N NH O S O N 84 Cefmetazole 0.236 0.731 0.451 0.215 83 -23.15 HO S O N N N N O N O NH S 85 Cefuroxime 0.274 0.735 0.45 0.175 84 -6.87 O N O NH2 O O HO O HO O O N 86 Benzylpenicilline O 0.32 0.792 0.448 0.128 85 -13.71 S NH NH 2 N N N N 87 Adenosinef HO 0.089 0.034 0.445 0.356 86 -4.48 O HO OH O NH S N H 2N N N S O 88 Cefotaxime O 0.267 0.738 0.445 0.178 87 -13.25 O O HO O Cl H O N 89 Bezafibrate 0.351 0.752 0.443 0.092 88 -4.61 HO O O F F NH 2 HO N N O 90 Gemcitabine O 0.043 0.013 0.442 0.399 89 -3.54 OH NH2 O OH O S S N N O O 91 Cefotetan S N N 0.238 0.593 0.44 0.202 90 -5.73 HN N S O HO O S O O S H 2N O 92 Cefoxitin HN 0.233 0.722 0.439 0.206 91 -9.02 N O O HO O NH2 O S HN 93 Sulfaphenazole O 0.225 0.671 0.439 0.214 92 -5.05 N N H 2N O N 94 Sulfamethazine 0.241 0.685 0.432 0.19 93 -4.94 S N N O H O O OH OH O O O 95 Cromoglicic acid O 0.198 0.559 0.426 0.228 94 -4.6 O HO O NH O 2 S O O O 96 Topiramate O O 0.055 0.004 0.426 0.37 95 4.8 O O Cl O 97 Alclometasonea 0.104 0.002 0.423 0.32 96 -4.26 HO HO O OH OH N OH 98 Doxycyclineg 0.117 0.456 0.423 0.307 97 -4.41 NH2 OH OH O OH O O O 99 Danazola,b N 0.125 0.028 0.422 0.297 98 -5.85 OH O H S N N N 100 Piperacillin H 0.313 0.796 0.42 0.107 99 -10.16 N N O O OH O O O aApproved and experimental drugs selected as candidate for treatment of EVD [Veljkovic, V.; Loiseau, P.; Figadere, B.
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