Use my Search Websuite to scan PubMed, PMCentral, Journal Hosts and Journal Archives, FullText. Kick-your-searchterm to multiple Engines kick-your-query now !>

A dictionary by aggregated review articles of nephrology, medicine and the life sciences Your one-stop-run pathway from word to the immediate pdf of peer-reviewed on-topic knowledge.

10.3390/ijms21103626 http://scihub22266oqcxt.onion/10.3390/ijms21103626 32455534!7279339!32455534     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 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 243.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Int+J+Mol+Sci 2020 ; 21 (10): ä Nephropedia Template TP {{tp|p=32455534|t=2020. Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds |pdf=|usr=}}{{32455534}} gab.com Text Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds JO: Int J Mol Sci http://www.kidney.de/pget.php?&tw=1&pmid=32455534 #FOAvip The rapid outbreak of the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in China followed by its spread around the world poses a serious global concern for public health. To this date, no specific drugs or vaccines are available to treat SARS-CoV-2 despite its close relation to the SARS-CoV virus that caused a similar epidemic in 2003. Thus, there remains an urgent need for the identification and development of specific antiviral therapeutics against SARS-CoV-2. To conquer viral infections, the inhibition of proteases essential for proteolytic processing of viral polyproteins is a conventional therapeutic strategy. In order to find novel inhibitors, we computationally screened a compound library of over 606 million compounds for binding at the recently solved crystal structure of the main protease (M(pro)) of SARS-CoV-2. A screening of such a vast chemical space for SARS-CoV-2 M(pro) inhibitors has not been reported before. After shape screening, two docking protocols were applied followed by the determination of molecular descriptors relevant for pharmacokinetics to narrow down the number of initial hits. Next, molecular dynamics simulations were conducted to validate the stability of docked binding modes and comprehensively quantify ligand binding energies. After evaluation of potential off-target binding, we report a list of 12 purchasable compounds, with binding affinity to the target protease that is predicted to be more favorable than that of the cocrystallized peptidomimetic compound. In order to quickly advise ongoing therapeutic intervention for patients, we evaluated approved antiviral drugs and other protease inhibitors to provide a list of nine compounds for drug repurposing. Furthermore, we identified the natural compounds (-)-taxifolin and rhamnetin as potential inhibitors of M(pro). Rhamnetin is already commercially available in pharmacies. Twit Text FOAVip Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds ????Int J Mol Sci http://www.kidney.de/pget.php?&tw=1&pmid=32455534 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32455534 #FOAvip English Wikipedia <ref>{{Cite pmid|32455534}}</ref> Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds #MMPMID32455534 Fischer A; Sellner M; Neranjan S; Smiesko M; Lill MA Int J Mol Sci 2020[May]; 21 (10): ä PMID32455534show ga The rapid outbreak of the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in China followed by its spread around the world poses a serious global concern for public health. To this date, no specific drugs or vaccines are available to treat SARS-CoV-2 despite its close relation to the SARS-CoV virus that caused a similar epidemic in 2003. Thus, there remains an urgent need for the identification and development of specific antiviral therapeutics against SARS-CoV-2. To conquer viral infections, the inhibition of proteases essential for proteolytic processing of viral polyproteins is a conventional therapeutic strategy. In order to find novel inhibitors, we computationally screened a compound library of over 606 million compounds for binding at the recently solved crystal structure of the main protease (M(pro)) of SARS-CoV-2. A screening of such a vast chemical space for SARS-CoV-2 M(pro) inhibitors has not been reported before. After shape screening, two docking protocols were applied followed by the determination of molecular descriptors relevant for pharmacokinetics to narrow down the number of initial hits. Next, molecular dynamics simulations were conducted to validate the stability of docked binding modes and comprehensively quantify ligand binding energies. After evaluation of potential off-target binding, we report a list of 12 purchasable compounds, with binding affinity to the target protease that is predicted to be more favorable than that of the cocrystallized peptidomimetic compound. In order to quickly advise ongoing therapeutic intervention for patients, we evaluated approved antiviral drugs and other protease inhibitors to provide a list of nine compounds for drug repurposing. Furthermore, we identified the natural compounds (-)-taxifolin and rhamnetin as potential inhibitors of M(pro). Rhamnetin is already commercially available in pharmacies. |Binding Sites[MESH] |COVID-19[MESH] |Computer Simulation[MESH] |Coronavirus 3C Proteases[MESH] |Coronavirus Infections/*enzymology[MESH] |Cysteine Endopeptidases/chemistry/metabolism[MESH] |Drug Discovery/methods[MESH] |Molecular Docking Simulation[MESH] |Pandemics[MESH] |Pneumonia, Viral/*enzymology[MESH] |Protease Inhibitors/chemistry/*pharmacology[MESH] |Protein Binding[MESH] |Small Molecule Libraries/chemistry/*pharmacology[MESH]Potential Inhibitors for Novel Coronavirus Protease Identified by Virt(epmc).pdf DeepDyve Pubget Overpricing