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10.1007/s00894-020-04472-8 http://scihub22266oqcxt.onion/10.1007/s00894-020-04472-8 32789582!8851517!32789582     free     free     free Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Mol+Model 2020 ; 26 (9): 231 Nephropedia Template TP {{tp|p=32789582|t=2020. Computational analysis of complement inhibitor compstatin using molecular dynamics |pdf=|usr=}}{{32789582}} gab.com Text Computational analysis of complement inhibitor compstatin using molecular dynamics JO: J Mol Model http://www.kidney.de/pget.php?&tw=1&pmid=32789582 #FOAvip The complement system plays a major role in human immunity, but its abnormal activation can have severe pathological impacts. By mimicking a natural mechanism of complement regulation, the small peptide compstatin has proven to be a very promising complement inhibitor. Over the years, several compstatin analogs have been created, with improved inhibitory potency. A recent analog is being developed as a candidate drug against several pathological conditions, including COVID-19. However, the reasons behind its higher potency and increased binding affinity to complement proteins are not fully clear. This computational study highlights the mechanistic properties of several compstatin analogs, thus complementing previous experimental studies. We perform molecular dynamics simulations involving six analogs alone in solution and two complexes with compstatin bound to complement component 3. These simulations reveal that all the analogs we consider, except the original compstatin, naturally adopt a pre-bound conformation in solution. Interestingly, this set of analogs adopting a pre-bound conformation includes analogs that were not known to benefit from this behavior. We also show that the most recent compstatin analog (among those we consider) forms a stronger hydrogen bond network with its complement receptor than an earlier analog. Twit Text FOAVip Computational analysis of complement inhibitor compstatin using molecular dynamics ????J Mol Model http://www.kidney.de/pget.php?&tw=1&pmid=32789582 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32789582 #FOAvip English Wikipedia <ref>{{Cite pmid|32789582}}</ref> Computational analysis of complement inhibitor compstatin using molecular dynamics #MMPMID32789582 Devaurs D; Antunes DA; Kavraki LE J Mol Model 2020[Aug]; 26 (9): 231 PMID32789582show ga The complement system plays a major role in human immunity, but its abnormal activation can have severe pathological impacts. By mimicking a natural mechanism of complement regulation, the small peptide compstatin has proven to be a very promising complement inhibitor. Over the years, several compstatin analogs have been created, with improved inhibitory potency. A recent analog is being developed as a candidate drug against several pathological conditions, including COVID-19. However, the reasons behind its higher potency and increased binding affinity to complement proteins are not fully clear. This computational study highlights the mechanistic properties of several compstatin analogs, thus complementing previous experimental studies. We perform molecular dynamics simulations involving six analogs alone in solution and two complexes with compstatin bound to complement component 3. These simulations reveal that all the analogs we consider, except the original compstatin, naturally adopt a pre-bound conformation in solution. Interestingly, this set of analogs adopting a pre-bound conformation includes analogs that were not known to benefit from this behavior. We also show that the most recent compstatin analog (among those we consider) forms a stronger hydrogen bond network with its complement receptor than an earlier analog. |Antiviral Agents/*chemistry/metabolism[MESH] |COVID-19[MESH] |Complement C3/*antagonists & inhibitors/metabolism[MESH] |Coronavirus Infections/drug therapy[MESH] |Humans[MESH] |Hydrogen Bonding[MESH] |Molecular Dynamics Simulation[MESH] |Pandemics[MESH] |Peptides, Cyclic/*chemistry/*metabolism[MESH] |Pneumonia, Viral/drug therapy[MESH]Computational analysis of complement inhibitor compstatin using molecu(epmc).pdf DeepDyve Pubget Overpricing