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Table 1 Putative inhibitors of VP24, along with their structures, docking scores from four docking software packages, and primary targets

From: Drug repurposing to target Ebola virus replication and virulence using structural systems pharmacology

Drug name Structure Docking score Primary target
Surflex Plants Vina Auto dock
Montelukast 8.6 −102.97 −6.6 −5.11 Human leukotriene receptor
Indinavir 8.2 −98.66 −6.5 −6.98 HIV protease
Iloprost 7.5 −97.91 −6.1 −7.24 Human Prostacyclin receptor
hSalmeterol Xinafoate 7.0 −95.99 −5.3 −4.59 Human beta-2 adrenergic receptor
Travoprost 7.2 −95.92 −6.5 −5.21 Human prosaglandin F2-alpha receptor
Latanoprost 7.8 −95.68 −6.1 −5.61 Human prosaglandin F2-alpha receptor
Remikiren 7.3 −95.29 −6.7 −4.59 Human renin
Vitamin K1 7.2 −92.93 −6.1 −6.34 Human Vitamin K-dependent carboxylase
Mitoxantrone 9.9 −92.07 −6.0 −7.42 Human DNA topoisomerase 2α
Labetalol hydrochloride 7.7 −90.8 −6.0 −6.36 Human 1,1,2 adrenergic receptor
Tafluprost 8.1 −90.7 −5.9 −5.36 Human prosaglandin F2-alpha receptor
Misoprostol 7.1 −89.75 −5.4 −4.09 Human prostaglandin E2 receptor
Carboprost 7.3 −89.6 −5.5 −5.18 Human prostaglandin E2 receptor
Fosinopril 6.9 −88.92 −6.8 −6.85 Human angiotension-converting enzyme
Benzylpenicilloyl Polylysine 6.9 −88.71 −6.4 −6.34 Human immunoglobulin receptor
Bimatoprost 6.8 −88.37 −6.0 −5.82 Human prosaglandin F2-receptor
Nebivolol 7.2 −88.06 −5.6 −8.13 Human beta-1  adrenergic receptor
Valrubicin 6.8 −87.08 −7.1 −7.32 Human DNA topoisomerase 2α
Tamsulosin 6.8 −87.02 −6.3 −6.45 Human Alpha-1A adrenergic receptor
Mycophenolate Mofetil 7.4 −86.87 −5.9 −6.04 Human Inosine-5’-monophosphate dehydrogenase