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.

10.18632/aging.202703 http://scihub22266oqcxt.onion/10.18632/aging.202703 33678621!7993695!33678621     free     free     free Deprecated: Implicit conversion from float 215.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 215.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 215.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 215.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 215.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 249.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 249.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 249.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 249.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 249.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 282.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 282.79999999999995 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Aging+(Albany+NY) 2021 ; 13 (5): 6258-6272 Nephropedia Template TP {{tp|p=33678621|t=2021. Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL(pro) through high-throughput virtual screening and molecular dynamics simulation |pdf=|usr=}}{{33678621}} gab.com Text Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL(pro) through high-throughput virtual screening and molecular dynamics simulation JO: Aging (Albany NY) http://www.kidney.de/pget.php?&tw=1&pmid=33678621 #FOAvip It has been confirmed that the new coronavirus SARS-CoV-2 caused the global pandemic of coronavirus disease 2019 (COVID-19). Studies have found that 3-chymotrypsin-like protease (3CL(pro)) is an essential enzyme for virus replication, and could be used as a potential target to inhibit SARS-CoV-2. In this work, 3CL(pro) was used as the target to complete the high-throughput virtual screening of the FDA-approved drugs, and Indinavir and other 10 drugs with high docking scores for 3CL(pro) were obtained. Studies on the binding pattern of 3CL(pro) and Indinavir found that Indinavir could form the stable hydrogen bond (H-bond) interactions with the catalytic dyad residues His41-Cys145. Binding free energy study found that Indinavir had high binding affinity with 3CL(pro). Subsequently, molecular dynamics simulations were performed on the 3CL(pro) and 3CL(pro)-Indinavir systems, respectively. The post-dynamic analyses showed that the conformational state of the 3CLpro-Indinavir system transformed significantly and the system tended to be more stable. Moreover, analyses of the residue interaction network (RIN) and H-bond occupancy revealed that the residue-residue interaction at the catalytic site of 3CL(pro) was significantly enhanced after binding with Indinavir, which in turn inactivated the protein. In short, through this research, we hope to provide more valuable clues against COVID-19. Twit Text FOAVip Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL(pro) through high-throughput virtual screening and molecular dynamics simulation ????Aging (Albany NY) http://www.kidney.de/pget.php?&tw=1&pmid=33678621 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33678621 #FOAvip English Wikipedia <ref>{{Cite pmid|33678621}}</ref> Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL(pro) through high-throughput virtual screening and molecular dynamics simulation #MMPMID33678621 Liu WS; Li HG; Ding CH; Zhang HX; Wang RR; Li JQ Aging (Albany NY) 2021[Mar]; 13 (5): 6258-6272 PMID33678621show ga It has been confirmed that the new coronavirus SARS-CoV-2 caused the global pandemic of coronavirus disease 2019 (COVID-19). Studies have found that 3-chymotrypsin-like protease (3CL(pro)) is an essential enzyme for virus replication, and could be used as a potential target to inhibit SARS-CoV-2. In this work, 3CL(pro) was used as the target to complete the high-throughput virtual screening of the FDA-approved drugs, and Indinavir and other 10 drugs with high docking scores for 3CL(pro) were obtained. Studies on the binding pattern of 3CL(pro) and Indinavir found that Indinavir could form the stable hydrogen bond (H-bond) interactions with the catalytic dyad residues His41-Cys145. Binding free energy study found that Indinavir had high binding affinity with 3CL(pro). Subsequently, molecular dynamics simulations were performed on the 3CL(pro) and 3CL(pro)-Indinavir systems, respectively. The post-dynamic analyses showed that the conformational state of the 3CLpro-Indinavir system transformed significantly and the system tended to be more stable. Moreover, analyses of the residue interaction network (RIN) and H-bond occupancy revealed that the residue-residue interaction at the catalytic site of 3CL(pro) was significantly enhanced after binding with Indinavir, which in turn inactivated the protein. In short, through this research, we hope to provide more valuable clues against COVID-19. |*COVID-19 Drug Treatment[MESH] |COVID-19/virology[MESH] |Coronavirus 3C Proteases/*antagonists & inhibitors/chemistry/metabolism[MESH] |Drug Approval[MESH] |Drug Discovery[MESH] |Drug Evaluation, Preclinical[MESH] |High-Throughput Screening Assays[MESH] |Humans[MESH] |Indinavir/chemistry/pharmacology[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |SARS-CoV-2/chemistry/drug effects/*enzymology[MESH]Screening potential FDA-approved inhibitors of the SARS-CoV-2 major pr(epmc).pdf DeepDyve Pubget Overpricing