Potential drug-like compounds against Covid-19 infection generated by computational sc...

Potential drug-like compounds against Covid-19 infection generated by computational screening

Posted by Valerie Walters on Nov 14, 2020 1:10 am

A research team from Sweden used the Drugbank database to screen compounds against the most important viral targets namely 3C-like protease (3CLpro), papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp), and the spike (S) protein. These targets play a major role in the replication/transcription and host cell recognition, therefore, are vital for the viral reproduction and spread of infection.

More than 10,000 genomics data are already deposited for SARS-CoV-2 in GISAID, which is a wealth of information that can be used to find the routes followed by the virus to spread the infection. Based on their involvement in different biological processes, many SARS-CoV-2 proteins (e.g. spike protein, PLpro, 3CLpro, RdRp, and helicase, etc) can be considered as potential targets for therapy. The research team conducted computational screening of compounds from the Drugbank database against the selected viral drug targets using a molecular docking approach.

Here is the list of compounds that have been identified by the study:

Compound More information
Olaparib https://www.vulcanchem.com/product/inhibitors/VC1097159
Baloxavir marboxil https://www.vulcanchem.com/product/inhibitors/VC1040829
Entrectinib https://www.vulcanchem.com/product/inhibitors/VC1098145
Dexamethasone metasulfobenzoate https://www.vulcanchem.com/product/inhibitors/VC1119615
Tadalafil https://www.vulcanchem.com/product/inhibitors/VC1088825
Metocurine https://www.vulcanchem.com/product/inhibitors/VC1119617
Lorlatinib https://www.vulcanchem.com/product/inhibitors/VC1098151
Lumacaftor https://www.vulcanchem.com/product/inhibitors/VC1097659
Natamycin https://www.vulcanchem.com/product/peptides/VC1098311
Ergotamine https://www.vulcanchem.com/product/reference-standards/113-15-5
Dihydroergotamine https://www.vulcanchem.com/product/inhibitors/VC1052221
Imatinib https://www.vulcanchem.com/product/inhibitors/VC1060975
Nilotinib https://www.vulcanchem.com/product/apis/641571-10-0
Sonidegib https://www.vulcanchem.com/product/inhibitors/VC1097491
Enasidenib https://www.vulcanchem.com/product/inhibitors/1446502-11-9
Regorafenib https://www.vulcanchem.com/product/inhibitors/VC1096189
Lifitegrast https://www.vulcanchem.com/product/inhibitors/VC1066285
Capmatinib https://www.vulcanchem.com/product/inhibitors/VC1095851
LY-2090314 https://www.vulcanchem.com/product/inhibitors/VC1097939
10-hydroxy camptothecin https://www.vulcanchem.com/product/inhibitors/VC1097181
Tivantinib https://www.vulcanchem.com/product/inhibitors/VC1098189
Lurtotecan https://www.vulcanchem.com/product/inhibitors/VC1097261
Zoliflodacin https://www.vulcanchem.com/product/inhibitors/1620458-09-4
JE-2147 https://www.vulcanchem.com/product/inhibitors/VC1062371
Phthalocyanine https://www.vulcanchem.com/product/inhibitors/VC1079177
Quarfloxin https://www.vulcanchem.com/product/inhibitors/VC1081627
CP-609754 https://www.vulcanchem.com/product/inhibitors/VC1048665
Laniquidar https://www.vulcanchem.com/product/inhibitors/VC1097675
CD564 https://www.vulcanchem.com/product/main-products/110952-26-6
Golvatinib https://www.vulcanchem.com/product/inhibitors/VC1095881
Lifirafenib https://www.vulcanchem.com/product/inhibitors/VC1066283
Resiniferatoxin https://www.vulcanchem.com/product/inhibitors/VC1082475
JTK-853 https://www.vulcanchem.com/product/inhibitors/VC1062839
Tegobuvir https://www.vulcanchem.com/product/inhibitors/VC1089703
PCO-371 https://www.vulcanchem.com/product/inhibitors/VC1077469
Lonafarnib https://www.vulcanchem.com/product/inhibitors/VC1097831
R-428 https://www.vulcanchem.com/product/inhibitors/VC1096705

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