Drug Design and Repurposing with DockThor-VS Web Server: Virtual Screening focusing on SARS-CoV-2 Therapeutic Targets and their Non-Synonym Variants [post]

Isabella A. Guedes, Leon S. C. Costa, Karina B. dos Santos, Ana L. M. Karl, Gregório K. Rocha, Iury M. Teixeira, Marcelo M. Galheigo, Vivian Medeiros, Eduardo Krempser, Fábio L. Custódio, Helio J. C. Barbosa, Marisa F. Nicolás (+1 others)
2020 unpublished
The COVID-19 caused by the SARS-CoV-2 virus was declared as 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
more » ... utic 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. Currently, 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 in the identification of possible new treatments of SARS-CoV-2 infections. The DockThor-VS is freely available at www.dockthor.lncc.br.
doi:10.21203/rs.3.rs-96789/v1 fatcat:id3x65l5l5dmjmnoye66376xpi