Suchergebnisse

Therapeutic or preventive research for coronavirus SARS-CoV2 is an extremely active topic of research since its outbreak in January 2020. In this paper we report the results from a virtual drug screening analysis that, to the best of our knowledge, is the widest work in terms of target proteins and compound library. Our study was focused on the repur- posing of currently commercialized drugs, and especially those that can interact with multiple viral proteins and several binding sites within each protein. Additionally, we performed a second virtual screening analysis in which we compared our results to the predicted binding a nities for the drugs currently in clinical trials. We show that the best molecules in our screening compares favourably to those in clinical trials, suggesting their suitability for therapeutic or preventive applications.Therapeutic or preventive research for coronavirus SARS-CoV2 is an extremely active topic of research since its outbreak in January 2020. In this paper we report the results from a virtual drug screening analysis that, to the best of our knowledge, is the widest work in terms of target proteins and compound library. Our study was focused on the repur- posing of currently commercialized drugs, and especially those that can interact with multiple viral proteins and several binding sites within each protein. Additionally, we performed a second virtual screening analysis in which we compared our results to the predicted binding a nities for the drugs currently in clinical trials. We show that the best molecules in our screening compares favourably to those in clinical trials, suggesting their suitability for therapeutic or preventive applications. ; We thank nancial support from the Spanish Ministry of Economy and Competitiveness through Grants BIO2016-76400-R(AEI/FEDER, UE), the \Comunidad Autonoma de Madrid" through Grant: S2017/BMD-3817, Instituto de Salud Carlos III, PT17/0009/0010 (ISCIII-SGEFI/ERDF), European Union (EU) and Horizon 2020 through grants: CORBEL (INFRADEV-1-2014-1, Proposal: 654248), INSTRUCT-ULTRA (INFRADEV-03-2016-2017, Proposal: 731005), EOSC Life (INFRAEOSC-04-2018, Proposal: 824087), HighResCells (ERC- 2018-SyG, Proposal: 810057), IMpaCT (WIDESPREAD-03-2018 - Proposal: 857203), EOSC-Synergy (EINFRA-EOSC-5, Proposal: 857647), and iNEXTDiscovery (Proposal: 871037). The authors acknowledge the support and the use of resources of Instruct, a Landmark ESFRI project. ; No