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Table 2 A list of the top 100 poses of drugs ranked according to their Combo percentile score. The table consists of the Drug name, Pharmaceutical Role, Ledock percentile score (LedockPC), Autodock vina percentile score (VinaPC), avRMSD percentile score (RMSDPC) and overall Combo percentile score (ComboPC). Those structures indicated in bold have poses in Fig. 6. All except Talniflumate are active pharmaceuticals, while this compound can still be active, and is highlighted because of its drug action

From: Identification of a druggable binding pocket in the spike protein reveals a key site for existing drugs potentially capable of combating Covid-19 infectivity

Drug name Pharmaceutical Rolec LedockPC VinaPC RMSDPC ComboPC
Irolapridea Antidepressant 0.001 0.004 0.053 0.02775
Pirifibrate Antilipidemic 0.065 0.031 0.015 0.0315
Etoloxaminea Antihistamine 0.054 0.101 0.008 0.04275
Timoprazolea Proton pump inhibitor 0.04 0.129 0.008 0.04625
Timoprazolea Proton pump inhibitor 0.048 0.129 0.005 0.04675
Benfluorexa Withdrawn 0.02 0.004 0.084 0.048
Vorozolea Breast cancer 0.044 0.045 0.054 0.04925
Nicotredolea Anti-inflammatory, analgesic 0.056 0.045 0.056 0.05325
Noliniuma Antispasmodic 0.046 0.031 0.069 0.05375
Talniflumatea Cystic fibrosis, COPD, asthma 0.021 0.012 0.095 0.05575
Velipariba Anti-cancer 0.07 0.024 0.066 0.0565
Timoprazolea Proton pump inhibitor 0.018 0.061 0.078 0.05875
Oxifungina Antifungal 0.043 0.08 0.057 0.05925
Fenfluthrina Insecticide 0.098 0.045 0.054 0.06275
Piketoprofenb Topical anti-inflammatory cream 0.101 0.005 0.075 0.064
Nafazatroma Antithrombotic 0.134 0.031 0.054 0.06825
Irolapridea Antidepressant 0.004 0.08 0.096 0.069
Etacepridea Neuroleptic, antiemetic 0.019 0.158 0.05 0.06925
Timoprazolea Proton pump inhibitor 0.021 0.061 0.098 0.0695
Irolapridea Antidepressant 0.002 0.08 0.1 0.0705
Cinacalcet Hyperparathyroidism 0.169 0.001 0.058 0.0715
Mitoflaxonea Antitumor 0.138 0.031 0.06 0.07225
Bendazol Vasodilator (Russia) 0.225 0.045 0.01 0.0725
Phenyltoloxamine Antihistamine 0.096 0.194 0.002 0.0735
Eprovafena Anti-inflammatory 0.067 0.129 0.052 0.075
Irolapridea Antidepressant 0.055 0.158 0.046 0.07625
Losmiprofena Anti-inflammatory, analgesic 0.134 0.158 0.008 0.077
Benfluorexa Withdrawn 0.008 0.004 0.151 0.0785
Rolodinea Muscle relaxant 0.079 0.08 0.079 0.07925
Dextrofeminea Antispasmodic 0.184 0.061 0.04 0.08125
Fenfluthrina Insecticide 0.109 0.045 0.087 0.082
Triprolidine Coughs, upper respiratory 0.026 0.101 0.103 0.08325
Losmiprofena Anti-inflammatory, analgesic 0.141 0.129 0.034 0.0845
Rolodinea Muscle relaxant 0.002 0.129 0.105 0.08525
Triafungina Antifungal 0.281 0.024 0.025 0.08875
Losmiprofena Anti-inflammatory, analgesic 0.134 0.158 0.033 0.0895
Piketoprofenb Topical anti-inflammatory cream 0.053 0.001 0.154 0.0905
Chlormidazolea Antifungal 0.221 0.101 0.027 0.094
Domoxina Antithrombotic 0.109 0.194 0.038 0.09475
Noliniuma Antispasmodic 0.052 0.031 0.148 0.09475
Timoprazolea Proton pump inhibitor 0.03 0.268 0.046 0.0975
Diflumidonea Anti-inflammatory 0.043 0.016 0.167 0.09825
Pranosala Analgesic, anti-inflammatory 0.065 0.194 0.068 0.09875
Tolpentamidea Hypoglycemia 0.052 0.061 0.142 0.09925
Nafazatroma Antithrombotic 0.243 0.031 0.062 0.0995
Benfluorexa Withdrawn 0.079 0.008 0.156 0.09975
Risarestata Cornea eye treatment 0.035 0.229 0.07 0.101
Nafimidonea Anticonvulsant 0.165 0.031 0.11 0.104
Butanixina Analgesic, anti-inflammatory 0.081 0.08 0.128 0.10425
Chlormidazolea Antifungal 0.225 0.101 0.048 0.1055
Vorozolea Breast cancer 0.056 0.045 0.161 0.10575
Irolapridea Antidepressant 0.003 0.004 0.209 0.10625
Colfenamatea Antipyretic, anti-inflammatory 0.009 0.016 0.207 0.10975
Diprofenea Antispasmodic 0.101 0.158 0.09 0.10975
Alverine IBS 0.233 0.101 0.053 0.11
Fendilinea Anti anginal 0.259 0.158 0.014 0.11125
Benproperine Anti-cough 0.031 0.045 0.185 0.1115
Nicotredolea Anti-inflammatory, analgesic 0.034 0.045 0.184 0.11175
Tiaprofenic-acid Anti-inflammatory 0.269 0.158 0.01 0.11175
Tiaprofenic-acid Anti-inflammatory 0.269 0.129 0.025 0.112
Diphenana Anti-worm 0.269 0.061 0.059 0.112
Enfenamic-acida Topical anti-inflammatory 0.342 0.101 0.004 0.11275
Budralazine Vasodilator (Japan) 0.134 0.313 0.002 0.11275
Picobenzidea Neuroleptic 0.295 0.08 0.04 0.11375
Zomepiraca Withdrawn 0.162 0.158 0.068 0.114
Cinchophena Withdrawn 0.29 0.129 0.019 0.11425
Noliniuma Antispasmodic 0.087 0.08 0.146 0.11475
Pribecainea Local anesthetic 0.221 0.194 0.022 0.11475
Tepirindolea Experimental 0.138 0.024 0.149 0.115
Etoloxaminea Antihistamine 0.169 0.101 0.095 0.115
Budralazine Vasodilator (Japan) 0.144 0.313 0.002 0.11525
Triafungina Antifungal 0.403 0.024 0.017 0.11525
Nafazatroma Antithrombotic 0.176 0.045 0.121 0.11575
Triflocina Diuretic 0.285 0.158 0.011 0.11625
Tolonidinea Antihypertensive 0.233 0.194 0.024 0.11875
Isaglidolea Antidiabetic 0.144 0.194 0.069 0.119
Iquindaminea Antitussive 0.067 0.268 0.071 0.11925
Kinetina Cell division (plants) 0.037 0.362 0.039 0.11925
Cinacalcet Hyperparathyroidism 0.024 0.001 0.227 0.11975
Bencisteinea Antitussive 0.013 0.229 0.119 0.12
Salazosulfamidea Ankylosing spondylitis 0.002 0.045 0.217 0.12025
Picobenzidea Neuroleptic 0.29 0.08 0.057 0.121
Triflocina Diuretic 0.239 0.061 0.092 0.121
Timoprazolea Proton pump inhibitor 0.101 0.129 0.128 0.1215
Fenclofenaca Withdrawn 0.169 0.158 0.08 0.12175
Ridogrela Thrombo-embolism 0.094 0.012 0.191 0.122
Ibuprofen-piconolb Topical anti-inflammatory cream 0.217 0.045 0.114 0.1225
Tecalceta Hyperparathyroidism 0.123 0.101 0.135 0.1235
Tazadolenea Antidepressant 0.364 0.061 0.035 0.12375
Piridocainea Anaesthetic 0.081 0.229 0.094 0.1245
Velipariba Anti-cancer 0.03 0.024 0.222 0.1245
Ibuprofen-piconolb Topical anti-inflammatory cream 0.2 0.101 0.103 0.12675
Furobufena Anti-inflammatory 0.249 0.194 0.032 0.12675
Prefenamatea Anti-inflammatory 0.008 0.061 0.22 0.12725
Bakeprofena Analgesic, antipyretic 0.281 0.045 0.092 0.1275
Fenfluthrina Insecticide 0.372 0.045 0.047 0.12775
Isaglidolea Antidiabetic 0.148 0.194 0.086 0.1285
Clomacrana Withdrawn 0.007 0.061 0.224 0.129
Abacavir HIV treatment 0.003 0.268 0.124 0.12975
Oxaprozin Anti-inflammatory 0.285 0.194 0.023 0.13125
  1. a Indicates that the drug appears to be unavailable as an active pharmaceutical agent
  2. b Indicates active as a drug but not suitable for internal use
  3. c Details of the pharmaceutical role of the drugs has come from information obtained from the Inxight web pages [https://drugs.ncats.io/substances]
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BMC Molecular and Cell Biology

ISSN: 2661-8850

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