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10.1016/j.compbiomed.2020.104186 http://scihub22266oqcxt.onion/10.1016/j.compbiomed.2020.104186 33360831!7748973!33360831     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=33360831&cmd=llinks): Failed to open stream: HTTP request failed! 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A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment |pdf=|usr=}}{{33360831}} gab.com Text A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment JO: Comput Biol Med http://www.kidney.de/pget.php?&tw=1&pmid=33360831 #FOAvip The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused over 1.4 million deaths worldwide. Repurposing existing drugs offers the fastest opportunity to identify new indications for existing drugs as a stable solution against coronavirus disease 2019 (COVID-19). The SARS-CoV-2 main protease (M(pro)) is a critical target for designing potent antiviral agents against COVID-19. In this study, we identify potential inhibitors against COVID-19, using an amalgam of virtual screening, molecular dynamics (MD) simulations, and binding-free energy approaches from the Korea Chemical Bank drug repurposing (KCB-DR) database. The database screening of KCB-DR resulted in 149 binders. The dynamics of protein-drug complex formation for the seven top scoring drugs were investigated through MD simulations. Six drugs showed stable binding with active site of SARS-CoV-2 M(pro) indicated by steady RMSD of protein backbone atoms and potential energy profiles. Furthermore, binding free energy calculations suggested the community-acquired bacterial pneumonia drug ceftaroline fosamil and the hepatitis C virus (HCV) protease inhibitor telaprevir are potent inhibitors against M(pro). Molecular dynamics and interaction analysis revealed that ceftaroline fosamil and telaprevir form hydrogen bonds with important active site residues such as Thr24, Thr25, His41, Thr45, Gly143, Ser144, Cys145, and Glu166 that is supported by crystallographic information of known inhibitors. Telaprevir has potential side effects, but its derivatives have good pharmacokinetic properties and are suggested to bind M(pro). We suggest the telaprevir derivatives and ceftaroline fosamil bind tightly with SARS-CoV-2 M(pro) and should be validated through preclinical testing. Twit Text FOAVip A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment ????Comput Biol Med http://www.kidney.de/pget.php?&tw=1&pmid=33360831 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33360831 #FOAvip English Wikipedia <ref>{{Cite pmid|33360831}}</ref> A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment #MMPMID33360831 Kumar R; Kumar V; Lee KW Comput Biol Med 2021[Mar]; 130 (ä): 104186 PMID33360831show ga The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused over 1.4 million deaths worldwide. Repurposing existing drugs offers the fastest opportunity to identify new indications for existing drugs as a stable solution against coronavirus disease 2019 (COVID-19). The SARS-CoV-2 main protease (M(pro)) is a critical target for designing potent antiviral agents against COVID-19. In this study, we identify potential inhibitors against COVID-19, using an amalgam of virtual screening, molecular dynamics (MD) simulations, and binding-free energy approaches from the Korea Chemical Bank drug repurposing (KCB-DR) database. The database screening of KCB-DR resulted in 149 binders. The dynamics of protein-drug complex formation for the seven top scoring drugs were investigated through MD simulations. Six drugs showed stable binding with active site of SARS-CoV-2 M(pro) indicated by steady RMSD of protein backbone atoms and potential energy profiles. Furthermore, binding free energy calculations suggested the community-acquired bacterial pneumonia drug ceftaroline fosamil and the hepatitis C virus (HCV) protease inhibitor telaprevir are potent inhibitors against M(pro). Molecular dynamics and interaction analysis revealed that ceftaroline fosamil and telaprevir form hydrogen bonds with important active site residues such as Thr24, Thr25, His41, Thr45, Gly143, Ser144, Cys145, and Glu166 that is supported by crystallographic information of known inhibitors. Telaprevir has potential side effects, but its derivatives have good pharmacokinetic properties and are suggested to bind M(pro). We suggest the telaprevir derivatives and ceftaroline fosamil bind tightly with SARS-CoV-2 M(pro) and should be validated through preclinical testing. |*COVID-19 Drug Treatment[MESH] |*Coronavirus 3C Proteases/antagonists & inhibitors/chemistry[MESH] |*Drug Repositioning[MESH] |*Molecular Dynamics Simulation[MESH] |*SARS-CoV-2/chemistry/enzymology[MESH] |COVID-19/*enzymology[MESH] |Ceftaroline[MESH] |Cephalosporins/*chemistry/therapeutic use[MESH] |Hepacivirus/*enzymology[MESH] |Hepatitis C/*drug therapy/enzymology[MESH] |Humans[MESH]A computational drug repurposing approach in identifying the cephalosp(epmc).pdf DeepDyve Pubget Overpricing