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10.1016/j.bpj.2020.08.022 http://scihub22266oqcxt.onion/10.1016/j.bpj.2020.08.022 32941783!7451127!32941783     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Biophys+J 2021 ; 120 (6): 1001-1010 Nephropedia Template TP {{tp|p=32941783|t=2021. The inhibitory effect of a coronavirus spike protein fragment with ACE2 |pdf=|usr=}}{{32941783}} gab.com Text The inhibitory effect of a coronavirus spike protein fragment with ACE2 JO: Biophys J http://www.kidney.de/pget.php?&tw=1&pmid=32941783 #FOAvip In this article, we investigate the binding processes of a fragment of the coronavirus spike protein receptor binding domain (RBD), the hexapeptide YKYRYL on the angiotensin-converting enzyme 2 (ACE2) receptor, and its inhibitory effect on the binding and activation of the coronavirus-2 spike protein CoV-2 RBD at ACE2. In agreement with an experimental study, we find a high affinity of the hexapeptide to the binding interface between CoV-2 RBD and ACE2, which we investigate using 20 independent equilibrium molecular dynamics (MD) simulations over a total of 1 mus and a 200-ns enhanced correlation guided MD simulation. We then evaluate the effect of the hexapeptide on the assembly process of the CoV-2 RBD to ACE2 in long-time enhanced correlation guided MD simulations. In that set of simulations, we find that CoV-2 RBD does not bind to ACE2 with the binding motif shown in experiments, but it rotates because of an electrostatic repulsion and forms a hydrophobic interface with ACE2. Surprisingly, we observe that the hexapeptide binds to CoV-2 RBD, which has the effect that this protein only weakly attaches to ACE2 so that the activation of CoV-2 RBD might be inhibited in this case. Our results indicate that the hexapeptide might be a possible treatment option that prevents the viral activation through the inhibition of the interaction between ACE2 and CoV-2 RBD. Twit Text FOAVip The inhibitory effect of a coronavirus spike protein fragment with ACE2 ????Biophys J http://www.kidney.de/pget.php?&tw=1&pmid=32941783 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32941783 #FOAvip English Wikipedia <ref>{{Cite pmid|32941783}}</ref> The inhibitory effect of a coronavirus spike protein fragment with ACE2 #MMPMID32941783 Peter EK; Schug A Biophys J 2021[Mar]; 120 (6): 1001-1010 PMID32941783show ga In this article, we investigate the binding processes of a fragment of the coronavirus spike protein receptor binding domain (RBD), the hexapeptide YKYRYL on the angiotensin-converting enzyme 2 (ACE2) receptor, and its inhibitory effect on the binding and activation of the coronavirus-2 spike protein CoV-2 RBD at ACE2. In agreement with an experimental study, we find a high affinity of the hexapeptide to the binding interface between CoV-2 RBD and ACE2, which we investigate using 20 independent equilibrium molecular dynamics (MD) simulations over a total of 1 mus and a 200-ns enhanced correlation guided MD simulation. We then evaluate the effect of the hexapeptide on the assembly process of the CoV-2 RBD to ACE2 in long-time enhanced correlation guided MD simulations. In that set of simulations, we find that CoV-2 RBD does not bind to ACE2 with the binding motif shown in experiments, but it rotates because of an electrostatic repulsion and forms a hydrophobic interface with ACE2. Surprisingly, we observe that the hexapeptide binds to CoV-2 RBD, which has the effect that this protein only weakly attaches to ACE2 so that the activation of CoV-2 RBD might be inhibited in this case. Our results indicate that the hexapeptide might be a possible treatment option that prevents the viral activation through the inhibition of the interaction between ACE2 and CoV-2 RBD. |Amino Acid Sequence[MESH] |Angiotensin-Converting Enzyme 2/chemistry/*metabolism[MESH] |Humans[MESH] |Molecular Dynamics Simulation[MESH] |Peptides/chemistry/*pharmacology[MESH] |Protein Binding/drug effects[MESH]The inhibitory effect of a coronavirus spike protein fragment with ACE(epmc).pdf DeepDyve Pubget Overpricing