The COVID-19 caused by the SARS-CoV-2 virus was declared a pandemic disease in March 2020 by the World Health Organization (WHO). Structure-Based Drug Design strategies based on docking methodologies have been widely used for both new drug development and drug repurposing to find effective treatments against this disease. In this work, we present the developments implemented in the DockThor-VS web server to provide a virtual screening (VS) platform with curated structures of potential therapeutic targets from SARS-CoV-2 incorporating genetic information regarding relevant non-synonymous variations. The web server facilitates repurposing VS experiments providing curated libraries of currently available drugs on the market. At present, DockThor-VS provides ready-for-docking 3D structures for wild type and selected mutations for Nsp3 (papain-like, PLpro domain), Nsp5 (Mpro, 3CLpro), Nsp12 (RdRp), Nsp15 (NendoU), N protein, and Spike. We performed VS experiments of FDA-approved drugs considering the therapeutic targets available at the web server to assess the impact of considering different structures and mutations to identify possible new treatments of SARS-CoV-2 infections. The DockThor-VS is freely available at www.dockthor.lncc.br .
【저자키워드】 Structure-based drug design, Virtual drug screening, High-throughput screening, Computational platforms and environments, 【초록키워드】 COVID-19, Treatment, Drug repurposing, Structure, SARS-CoV-2, Nsp12, Mutation, spike, SARS-CoV-2 virus, Virtual screening, drug, 3CLpro, docking, FDA-approved drugs, MPro, N protein, RdRP, WHO, variations, Nsp3, experiment, methodology, nsp5, PLPro, disease, 3D structure, wild type, SARS-CoV-2 infections, platform, therapeutic targets, Nsp15, Non-synonymous, therapeutic target, Health Organization, web server, (RdRp), World Health Organization, FDA-approved drug, domain, market, Papain, present, potential therapeutic targets, genetic information, pandemic disease, potential therapeutic target, effective, selected, identify, performed, caused, facilitate, provide, curated, the SARS-CoV-2 virus, 【제목키워드】 SARS-CoV-2, variant, therapeutic target,