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10.1371/journal.pone.0245975 http://scihub22266oqcxt.onion/10.1371/journal.pone.0245975 33493227!7833228!33493227     free     free     free Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       PLoS+One 2021 ; 16 (1): e0245975 Nephropedia Template TP {{tp|p=33493227|t=2021. Screening, simulation, and optimization design of small molecule inhibitors of the SARS-CoV-2 spike glycoprotein |pdf=|usr=}}{{33493227}} gab.com Text Screening, simulation, and optimization design of small molecule inhibitors of the SARS-CoV-2 spike glycoprotein JO: PLoS One http://www.kidney.de/pget.php?&tw=1&pmid=33493227 #FOAvip The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) outbreak is a public health emergency of international concern. The spike glycoprotein (S protein) of SARS-CoV-2 is a key target of antiviral drugs. Focusing on the existing S protein structure, molecular docking was used in this study to calculate the binding energy and interaction sites between 14 antiviral molecules with different structures and the SARS-CoV-2 S protein, and the potential drug candidates targeting the SARS-CoV-2 S protein were analyzed. Tizoxanide, dolutegravir, bictegravir, and arbidol were found to have high binding energies, and they effectively bind key sites of the S1 and S2 subunits, inhibiting the virus by causing conformational changes in S1 and S2 during the fusion of the S protein with host cells. Based on the interactions among the drug molecules, the S protein and the amino acid environment around the binding sites, rational structure-based optimization was performed using the molecular connection method and bioisosterism strategy to obtain Ti-2, BD-2, and Ar-3, which have much stronger binding ability to the S protein than the original molecules. This study provides valuable clues for identifying S protein inhibitor binding sites and the mechanism of the anti-SARS-CoV-2 effect as well as useful inspiration and help for the discovery and optimization of small molecule S protein inhibitors. Twit Text FOAVip Screening, simulation, and optimization design of small molecule inhibitors of the SARS-CoV-2 spike glycoprotein ????PLoS One http://www.kidney.de/pget.php?&tw=1&pmid=33493227 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33493227 #FOAvip English Wikipedia <ref>{{Cite pmid|33493227}}</ref> Screening, simulation, and optimization design of small molecule inhibitors of the SARS-CoV-2 spike glycoprotein #MMPMID33493227 Sun C; Zhang J; Wei J; Zheng X; Zhao X; Fang Z; Xu D; Yuan H; Liu Y PLoS One 2021[]; 16 (1): e0245975 PMID33493227show ga The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) outbreak is a public health emergency of international concern. The spike glycoprotein (S protein) of SARS-CoV-2 is a key target of antiviral drugs. Focusing on the existing S protein structure, molecular docking was used in this study to calculate the binding energy and interaction sites between 14 antiviral molecules with different structures and the SARS-CoV-2 S protein, and the potential drug candidates targeting the SARS-CoV-2 S protein were analyzed. Tizoxanide, dolutegravir, bictegravir, and arbidol were found to have high binding energies, and they effectively bind key sites of the S1 and S2 subunits, inhibiting the virus by causing conformational changes in S1 and S2 during the fusion of the S protein with host cells. Based on the interactions among the drug molecules, the S protein and the amino acid environment around the binding sites, rational structure-based optimization was performed using the molecular connection method and bioisosterism strategy to obtain Ti-2, BD-2, and Ar-3, which have much stronger binding ability to the S protein than the original molecules. This study provides valuable clues for identifying S protein inhibitor binding sites and the mechanism of the anti-SARS-CoV-2 effect as well as useful inspiration and help for the discovery and optimization of small molecule S protein inhibitors. |*Drug Design[MESH] |*Drug Discovery[MESH] |Antiviral Agents/chemistry/*pharmacology[MESH] |COVID-19 Drug Treatment[MESH] |COVID-19/virology[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |SARS-CoV-2/*drug effects/metabolism[MESH] |Small Molecule Libraries/chemistry/*pharmacology[MESH] |Spike Glycoprotein, Coronavirus/*antagonists & inhibitors/metabolism[MESH]Screening, simulation, and optimization design of small molecule inhib(epmc).pdf DeepDyve Pubget Overpricing