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10.1080/07391102.2020.1772885 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1772885 C7284156!7284156 !32448085     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=32448085 &cmd=llinks): Failed to open stream: HTTP request failed! 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Repurposing approved drugs as inhibitors of SARS-CoV-2?S-protein from molecular modeling and virtual screening |pdf=|usr=}}{{32448085 }} gab.com Text Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32448085 #FOAvip Herein, molecular modeling techniques were used with the main goal to obtain candidates from a drug database as potential targets to be used against SARS-CoV-2. This novel coronavirus, responsible by the COVID-19 outbreak since the end of 2019, became a challenge since there is not vaccine for this disease. The first step in this investigation was to solvate the isolated S-protein in water for molecular dynamics (MD) simulation, being observed a transition from "up" to "down" conformation of receptor-binding domain (RBD) of the S-protein with angle of 54.3 and 43.0 degrees, respectively. The RBD region was more exposed to the solvent and to the possible drugs due to its enhanced surface area. From the equilibrated MD structure, virtual screening by docking calculations were performed using a library contained 9091 FDA approved drugs. Among them, 24 best-scored ligands (14 traditional herbal isolate and 10 approved drugs) with the binding energy below -8.1?kcal/mol were selected as potential candidates to inhibit the SARS-CoV-2?S-protein, preventing the human cell infection and their replication. For instance, the ivermectin drug (present in our list of promise candidates) was recently used successful to control viral replication in vitro. MD simulations were performed for the three best ligands@S-protein complexes and the binding energies were calculated using the MM/PBSA approach. Overall, it is highlighted an important strategy, some key residues, and chemical groups which may be considered on clinical trials for COVID-19 outbreak. [Formula: see text]Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32448085 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32448085 #FOAvip English Wikipedia <ref>{{Cite pmid|32448085 }}</ref> Repurposing approved drugs as inhibitors of SARS-CoV-2?S-protein from molecular modeling and virtual screening #MMPMID32448085 de Oliveira OV ; Rocha GB ; Paluch AS ; Costa LT J Biomol Struct Dyn 2021[Jul]; 39 (11 ): 3924-3933 PMID32448085 show ga Herein, molecular modeling techniques were used with the main goal to obtain candidates from a drug database as potential targets to be used against SARS-CoV-2. This novel coronavirus, responsible by the COVID-19 outbreak since the end of 2019, became a challenge since there is not vaccine for this disease. The first step in this investigation was to solvate the isolated S-protein in water for molecular dynamics (MD) simulation, being observed a transition from "up" to "down" conformation of receptor-binding domain (RBD) of the S-protein with angle of 54.3 and 43.0 degrees, respectively. The RBD region was more exposed to the solvent and to the possible drugs due to its enhanced surface area. From the equilibrated MD structure, virtual screening by docking calculations were performed using a library contained 9091 FDA approved drugs. Among them, 24 best-scored ligands (14 traditional herbal isolate and 10 approved drugs) with the binding energy below -8.1?kcal/mol were selected as potential candidates to inhibit the SARS-CoV-2?S-protein, preventing the human cell infection and their replication. For instance, the ivermectin drug (present in our list of promise candidates) was recently used successful to control viral replication in vitro. MD simulations were performed for the three best ligands@S-protein complexes and the binding energies were calculated using the MM/PBSA approach. Overall, it is highlighted an important strategy, some key residues, and chemical groups which may be considered on clinical trials for COVID-19 outbreak. [Formula: see text]Communicated by Ramaswamy H. Sarma. |*COVID-19 [MESH] |*Pharmaceutical Preparations [MESH] |Drug Repositioning [MESH] |Humans [MESH] |Molecular Docking Simulation [MESH]Repurposing approved drugs as inhibitors of SARS-CoV-2?S-protein from (epmc).pdf DeepDyve Pubget Overpricing