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10.1007/s10822-020-00356-4 http://scihub22266oqcxt.onion/10.1007/s10822-020-00356-4 33103220!7585834!33103220     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=33103220&cmd=llinks): Failed to open stream: HTTP request failed! 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Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein |pdf=|usr=}}{{33103220}} gab.com Text Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein JO: J Comput Aided Mol Des http://www.kidney.de/pget.php?&tw=1&pmid=33103220 #FOAvip The recent outbreak of the respiratory syndrome-related coronavirus (SARS-CoV-2) is stimulating an unprecedented scientific campaign to alleviate the burden of the coronavirus disease (COVID-19). One line of research has focused on targeting SARS-CoV-2 proteins fundamental for its replication by repurposing drugs approved for other diseases. The first interaction between the virus and the host cell is mediated by the spike protein on the virus surface and the human angiotensin-converting enzyme (ACE2). Small molecules able to bind the receptor-binding domain (RBD) of the spike protein and disrupt the binding to ACE2 would offer an important tool for slowing, or even preventing, the infection. Here, we screened 2421 approved small molecules in silico and validated the docking outcomes through extensive molecular dynamics simulations. Out of six drugs characterized as putative RBD binders, the cephalosporin antibiotic cefsulodin was further assessed for its effect on the binding between the RBD and ACE2, suggesting that it is important to consider the dynamic formation of the heterodimer between RBD and ACE2 when judging any potential candidate. Twit Text FOAVip Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein ????J Comput Aided Mol Des http://www.kidney.de/pget.php?&tw=1&pmid=33103220 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33103220 #FOAvip English Wikipedia <ref>{{Cite pmid|33103220}}</ref> Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein #MMPMID33103220 Deganutti G; Prischi F; Reynolds CA J Comput Aided Mol Des 2021[Feb]; 35 (2): 195-207 PMID33103220show ga The recent outbreak of the respiratory syndrome-related coronavirus (SARS-CoV-2) is stimulating an unprecedented scientific campaign to alleviate the burden of the coronavirus disease (COVID-19). One line of research has focused on targeting SARS-CoV-2 proteins fundamental for its replication by repurposing drugs approved for other diseases. The first interaction between the virus and the host cell is mediated by the spike protein on the virus surface and the human angiotensin-converting enzyme (ACE2). Small molecules able to bind the receptor-binding domain (RBD) of the spike protein and disrupt the binding to ACE2 would offer an important tool for slowing, or even preventing, the infection. Here, we screened 2421 approved small molecules in silico and validated the docking outcomes through extensive molecular dynamics simulations. Out of six drugs characterized as putative RBD binders, the cephalosporin antibiotic cefsulodin was further assessed for its effect on the binding between the RBD and ACE2, suggesting that it is important to consider the dynamic formation of the heterodimer between RBD and ACE2 when judging any potential candidate. |Angiotensin-Converting Enzyme 2/metabolism[MESH] |Antiviral Agents/*chemistry/*pharmacology[MESH] |Binding Sites[MESH] |Cefsulodin/chemistry/metabolism/pharmacology[MESH] |Computer Simulation[MESH] |Drug Evaluation, Preclinical/*methods[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Small Molecule Libraries/chemistry/pharmacology[MESH]Supervised molecular dynamics for exploring the druggability of the SA(epmc).pdf DeepDyve Pubget Overpricing