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.

10.1016/j.compbiomed.2021.104555 http://scihub22266oqcxt.onion/10.1016/j.compbiomed.2021.104555 34144270!8184359!34144270     free     free     free Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 219.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Comput+Biol+Med 2021 ; 135 (ä): 104555 Nephropedia Template TP {{tp|p=34144270|t=2021. A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2 |pdf=|usr=}}{{34144270}} gab.com Text A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2 JO: Comput Biol Med http://www.kidney.de/pget.php?&tw=1&pmid=34144270 #FOAvip BACKGROUND: Non-structural protein 1 (Nsp1), a virulence agent of SARS-CoV-2, has emerged as an important target for drug discovery. Nsp1 shuts down the host gene function by associating with the 40S ribosomal subunit. METHODS: Molecular interactions, drug-likeness, physiochemical property predictions, and robust molecular dynamics (MD) simulations were employed to discover novel Nsp1 inhibitors. In this study, we evaluated a series of molecules based on the plant (Cedrus deodara) derived alpha,beta,gamma-Himachalenes scaffolds. RESULTS: The results obtained from estimated affinity and ligand efficiency suggested that BCH10, BCH15, BCH16, and BCH17 could act as potential inhibitors of Nsp1. Moreover, MD simulations comprising various MD driven time-dependent analyses and thermodynamic free energy calculations also suggested stable protein-ligand complexes and strong interactions with the binding site. Furthermore, the selected molecules passed drug likeliness parameters and the physiochemical property analysis showed acceptable bioactivity scores. CONCLUSION: The structural parameters of dynamic simulations revealed that the reported molecules could act as lead compounds against SARS-CoV-2 Nsp1 protein. Twit Text FOAVip A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2 ????Comput Biol Med http://www.kidney.de/pget.php?&tw=1&pmid=34144270 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34144270 #FOAvip English Wikipedia <ref>{{Cite pmid|34144270}}</ref> A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2 #MMPMID34144270 Singh R; Bhardwaj VK; Das P; Purohit R Comput Biol Med 2021[Aug]; 135 (ä): 104555 PMID34144270show ga BACKGROUND: Non-structural protein 1 (Nsp1), a virulence agent of SARS-CoV-2, has emerged as an important target for drug discovery. Nsp1 shuts down the host gene function by associating with the 40S ribosomal subunit. METHODS: Molecular interactions, drug-likeness, physiochemical property predictions, and robust molecular dynamics (MD) simulations were employed to discover novel Nsp1 inhibitors. In this study, we evaluated a series of molecules based on the plant (Cedrus deodara) derived alpha,beta,gamma-Himachalenes scaffolds. RESULTS: The results obtained from estimated affinity and ligand efficiency suggested that BCH10, BCH15, BCH16, and BCH17 could act as potential inhibitors of Nsp1. Moreover, MD simulations comprising various MD driven time-dependent analyses and thermodynamic free energy calculations also suggested stable protein-ligand complexes and strong interactions with the binding site. Furthermore, the selected molecules passed drug likeliness parameters and the physiochemical property analysis showed acceptable bioactivity scores. CONCLUSION: The structural parameters of dynamic simulations revealed that the reported molecules could act as lead compounds against SARS-CoV-2 Nsp1 protein. |*SARS-CoV-2[MESH] |Binding Sites[MESH] |Cedrus/*chemistry[MESH] |Phytochemicals/*pharmacology[MESH] |RNA-Dependent RNA Polymerase/*antagonists & inhibitors/chemistry[MESH] |Ribosome Subunits, Small, Eukaryotic[MESH]A computational approach for rational discovery of inhibitors for non-(epmc).pdf DeepDyve Pubget Overpricing