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

Drew, Elliot D.; Janes, Robert W.

doi:10.1186/s12860-020-00294-x

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 Role^c	LedockPC	VinaPC	RMSDPC	ComboPC
Irolapride^a	Antidepressant	0.001	0.004	0.053	0.02775
Pirifibrate	Antilipidemic	0.065	0.031	0.015	0.0315
Etoloxamine^a	Antihistamine	0.054	0.101	0.008	0.04275
Timoprazole^a	Proton pump inhibitor	0.04	0.129	0.008	0.04625
Timoprazole^a	Proton pump inhibitor	0.048	0.129	0.005	0.04675
Benfluorex^a	Withdrawn	0.02	0.004	0.084	0.048
Vorozole^a	Breast cancer	0.044	0.045	0.054	0.04925
Nicotredole^a	Anti-inflammatory, analgesic	0.056	0.045	0.056	0.05325
Nolinium^a	Antispasmodic	0.046	0.031	0.069	0.05375
Talniflumate^a	Cystic fibrosis, COPD, asthma	0.021	0.012	0.095	0.05575
Veliparib^a	Anti-cancer	0.07	0.024	0.066	0.0565
Timoprazole^a	Proton pump inhibitor	0.018	0.061	0.078	0.05875
Oxifungin^a	Antifungal	0.043	0.08	0.057	0.05925
Fenfluthrin^a	Insecticide	0.098	0.045	0.054	0.06275
Piketoprofen^b	Topical anti-inflammatory cream	0.101	0.005	0.075	0.064
Nafazatrom^a	Antithrombotic	0.134	0.031	0.054	0.06825
Irolapride^a	Antidepressant	0.004	0.08	0.096	0.069
Etacepride^a	Neuroleptic, antiemetic	0.019	0.158	0.05	0.06925
Timoprazole^a	Proton pump inhibitor	0.021	0.061	0.098	0.0695
Irolapride^a	Antidepressant	0.002	0.08	0.1	0.0705
Cinacalcet	Hyperparathyroidism	0.169	0.001	0.058	0.0715
Mitoflaxone^a	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
Eprovafen^a	Anti-inflammatory	0.067	0.129	0.052	0.075
Irolapride^a	Antidepressant	0.055	0.158	0.046	0.07625
Losmiprofen^a	Anti-inflammatory, analgesic	0.134	0.158	0.008	0.077
Benfluorex^a	Withdrawn	0.008	0.004	0.151	0.0785
Rolodine^a	Muscle relaxant	0.079	0.08	0.079	0.07925
Dextrofemine^a	Antispasmodic	0.184	0.061	0.04	0.08125
Fenfluthrin^a	Insecticide	0.109	0.045	0.087	0.082
Triprolidine	Coughs, upper respiratory	0.026	0.101	0.103	0.08325
Losmiprofen^a	Anti-inflammatory, analgesic	0.141	0.129	0.034	0.0845
Rolodine^a	Muscle relaxant	0.002	0.129	0.105	0.08525
Triafungin^a	Antifungal	0.281	0.024	0.025	0.08875
Losmiprofen^a	Anti-inflammatory, analgesic	0.134	0.158	0.033	0.0895
Piketoprofen^b	Topical anti-inflammatory cream	0.053	0.001	0.154	0.0905
Chlormidazole^a	Antifungal	0.221	0.101	0.027	0.094
Domoxin^a	Antithrombotic	0.109	0.194	0.038	0.09475
Nolinium^a	Antispasmodic	0.052	0.031	0.148	0.09475
Timoprazole^a	Proton pump inhibitor	0.03	0.268	0.046	0.0975
Diflumidone^a	Anti-inflammatory	0.043	0.016	0.167	0.09825
Pranosal^a	Analgesic, anti-inflammatory	0.065	0.194	0.068	0.09875
Tolpentamide^a	Hypoglycemia	0.052	0.061	0.142	0.09925
Nafazatrom^a	Antithrombotic	0.243	0.031	0.062	0.0995
Benfluorex^a	Withdrawn	0.079	0.008	0.156	0.09975
Risarestat^a	Cornea eye treatment	0.035	0.229	0.07	0.101
Nafimidone^a	Anticonvulsant	0.165	0.031	0.11	0.104
Butanixin^a	Analgesic, anti-inflammatory	0.081	0.08	0.128	0.10425
Chlormidazole^a	Antifungal	0.225	0.101	0.048	0.1055
Vorozole^a	Breast cancer	0.056	0.045	0.161	0.10575
Irolapride^a	Antidepressant	0.003	0.004	0.209	0.10625
Colfenamate^a	Antipyretic, anti-inflammatory	0.009	0.016	0.207	0.10975
Diprofene^a	Antispasmodic	0.101	0.158	0.09	0.10975
Alverine	IBS	0.233	0.101	0.053	0.11
Fendiline^a	Anti anginal	0.259	0.158	0.014	0.11125
Benproperine	Anti-cough	0.031	0.045	0.185	0.1115
Nicotredole^a	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
Diphenan^a	Anti-worm	0.269	0.061	0.059	0.112
Enfenamic-acid^a	Topical anti-inflammatory	0.342	0.101	0.004	0.11275
Budralazine	Vasodilator (Japan)	0.134	0.313	0.002	0.11275
Picobenzide^a	Neuroleptic	0.295	0.08	0.04	0.11375
Zomepirac^a	Withdrawn	0.162	0.158	0.068	0.114
Cinchophen^a	Withdrawn	0.29	0.129	0.019	0.11425
Nolinium^a	Antispasmodic	0.087	0.08	0.146	0.11475
Pribecaine^a	Local anesthetic	0.221	0.194	0.022	0.11475
Tepirindole^a	Experimental	0.138	0.024	0.149	0.115
Etoloxamine^a	Antihistamine	0.169	0.101	0.095	0.115
Budralazine	Vasodilator (Japan)	0.144	0.313	0.002	0.11525
Triafungin^a	Antifungal	0.403	0.024	0.017	0.11525
Nafazatrom^a	Antithrombotic	0.176	0.045	0.121	0.11575
Triflocin^a	Diuretic	0.285	0.158	0.011	0.11625
Tolonidine^a	Antihypertensive	0.233	0.194	0.024	0.11875
Isaglidole^a	Antidiabetic	0.144	0.194	0.069	0.119
Iquindamine^a	Antitussive	0.067	0.268	0.071	0.11925
Kinetin^a	Cell division (plants)	0.037	0.362	0.039	0.11925
Cinacalcet	Hyperparathyroidism	0.024	0.001	0.227	0.11975
Bencisteine^a	Antitussive	0.013	0.229	0.119	0.12
Salazosulfamide^a	Ankylosing spondylitis	0.002	0.045	0.217	0.12025
Picobenzide^a	Neuroleptic	0.29	0.08	0.057	0.121
Triflocin^a	Diuretic	0.239	0.061	0.092	0.121
Timoprazole^a	Proton pump inhibitor	0.101	0.129	0.128	0.1215
Fenclofenac^a	Withdrawn	0.169	0.158	0.08	0.12175
Ridogrel^a	Thrombo-embolism	0.094	0.012	0.191	0.122
Ibuprofen-piconol^b	Topical anti-inflammatory cream	0.217	0.045	0.114	0.1225
Tecalcet^a	Hyperparathyroidism	0.123	0.101	0.135	0.1235
Tazadolene^a	Antidepressant	0.364	0.061	0.035	0.12375
Piridocaine^a	Anaesthetic	0.081	0.229	0.094	0.1245
Veliparib^a	Anti-cancer	0.03	0.024	0.222	0.1245
Ibuprofen-piconol^b	Topical anti-inflammatory cream	0.2	0.101	0.103	0.12675
Furobufen^a	Anti-inflammatory	0.249	0.194	0.032	0.12675
Prefenamate^a	Anti-inflammatory	0.008	0.061	0.22	0.12725
Bakeprofen^a	Analgesic, antipyretic	0.281	0.045	0.092	0.1275
Fenfluthrin^a	Insecticide	0.372	0.045	0.047	0.12775
Isaglidole^a	Antidiabetic	0.148	0.194	0.086	0.1285
Clomacran^a	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

^a Indicates that the drug appears to be unavailable as an active pharmaceutical agent
^b Indicates active as a drug but not suitable for internal use
^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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