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.

10.12688/f1000research.23829.2 http://scihub22266oqcxt.onion/10.12688/f1000research.23829.2 33447372!7780344!33447372     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=33447372&cmd=llinks): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 215 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       F1000Res 2020 ; 9 (ä): ä Nephropedia Template TP {{tp|p=33447372|t=2020. Computational screening for potential drug candidates against the SARS-CoV-2 main protease |pdf=|usr=}}{{33447372}} gab.com Text Computational screening for potential drug candidates against the SARS-CoV-2 main protease JO: F1000Res http://www.kidney.de/pget.php?&tw=1&pmid=33447372 #FOAvip Background: SARS-CoV-2 is the causal agent of the current coronavirus disease 2019 (COVID-19) pandemic. They are enveloped, positive-sense, single-stranded RNA viruses of the Coronaviridae family. Proteases of SARS-CoV-2 are necessary for viral replication, structural assembly, and pathogenicity. The approximately 33.8 kDa M (pro) protease of SARS-CoV-2 is a non-human homologue and is highly conserved among several coronaviruses, indicating that M (pro) could be a potential drug target for Coronaviruses. Methods: Herein, we performed computational ligand screening of four pharmacophores (OEW, remdesivir, hydroxychloroquine and N3) that are presumed to have positive effects against SARS-CoV-2 M (pro) protease (6LU7), and also screened 50,000 natural compounds from the ZINC Database dataset against this protease target. Results: We found 40 pharmacophore-like structures of natural compounds from diverse chemical classes that exhibited better affinity of docking as compared to the known ligands. The 11 best selected ligands, namely ZINC1845382, ZINC1875405, ZINC2092396, ZINC2104424, ZINC44018332, ZINC2101723, ZINC2094526, ZINC2094304, ZINC2104482, ZINC3984030, and ZINC1531664, are mainly classified as beta-carboline, alkaloids, and polyflavonoids, and all displayed interactions with dyad CYS145 and HIS41 from the protease pocket in a similar way as other known ligands. Conclusions: Our results suggest that these 11 molecules could be effective against SARS-CoV-2 protease and may be subsequently tested in vitro and in vivo to develop novel drugs against this virus. Twit Text FOAVip Computational screening for potential drug candidates against the SARS-CoV-2 main protease ????F1000Res http://www.kidney.de/pget.php?&tw=1&pmid=33447372 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33447372 #FOAvip English Wikipedia <ref>{{Cite pmid|33447372}}</ref> Computational screening for potential drug candidates against the SARS-CoV-2 main protease #MMPMID33447372 Silva Andrade B; Ghosh P; Barh D; Tiwari S; Jose Santana Silva R; Rodrigues de Assis Soares W; Silva Melo T; Santos Freitas A; Gonzalez-Grande P; Sousa Palmeira L; Carlos Junior Alcantara L; Giovanetti M; Goes-Neto A; Ariston de Carvalho Azevedo V F1000Res 2020[]; 9 (ä): ä PMID33447372show ga Background: SARS-CoV-2 is the causal agent of the current coronavirus disease 2019 (COVID-19) pandemic. They are enveloped, positive-sense, single-stranded RNA viruses of the Coronaviridae family. Proteases of SARS-CoV-2 are necessary for viral replication, structural assembly, and pathogenicity. The approximately 33.8 kDa M (pro) protease of SARS-CoV-2 is a non-human homologue and is highly conserved among several coronaviruses, indicating that M (pro) could be a potential drug target for Coronaviruses. Methods: Herein, we performed computational ligand screening of four pharmacophores (OEW, remdesivir, hydroxychloroquine and N3) that are presumed to have positive effects against SARS-CoV-2 M (pro) protease (6LU7), and also screened 50,000 natural compounds from the ZINC Database dataset against this protease target. Results: We found 40 pharmacophore-like structures of natural compounds from diverse chemical classes that exhibited better affinity of docking as compared to the known ligands. The 11 best selected ligands, namely ZINC1845382, ZINC1875405, ZINC2092396, ZINC2104424, ZINC44018332, ZINC2101723, ZINC2094526, ZINC2094304, ZINC2104482, ZINC3984030, and ZINC1531664, are mainly classified as beta-carboline, alkaloids, and polyflavonoids, and all displayed interactions with dyad CYS145 and HIS41 from the protease pocket in a similar way as other known ligands. Conclusions: Our results suggest that these 11 molecules could be effective against SARS-CoV-2 protease and may be subsequently tested in vitro and in vivo to develop novel drugs against this virus. |Antiviral Agents/*pharmacology[MESH] |Biological Products/pharmacology[MESH] |Computational Biology[MESH] |Coronavirus 3C Proteases/*antagonists & inhibitors[MESH] |Databases, Chemical[MESH] |Ligands[MESH] |Molecular Docking Simulation[MESH] |Protease Inhibitors/*pharmacology[MESH]Computational screening for potential drug candidates against the SARS(epmc).pdf DeepDyve Pubget Overpricing