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10.1016/j.ejphar.2021.174082 http://scihub22266oqcxt.onion/10.1016/j.ejphar.2021.174082 33823185!8018918!33823185     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       Eur+J+Pharmacol 2021 ; 901 (ä): 174082 Nephropedia Template TP {{tp|p=33823185|t=2021. Virtual high throughput screening: Potential inhibitors for SARS-CoV-2 PL(PRO) and 3CL(PRO) proteases |pdf=|usr=}}{{33823185}} gab.com Text Virtual high throughput screening: Potential inhibitors for SARS-CoV-2 PL(PRO) and 3CL(PRO) proteases JO: Eur J Pharmacol http://www.kidney.de/pget.php?&tw=1&pmid=33823185 #FOAvip The pandemic, COVID-19, has spread worldwide and affected millions of people. There is an urgent need, therefore, to find a proper treatment for the novel coronavirus, Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2), the causative agent. This paper focuses on identifying inhibitors that target SARS-CoV-2 proteases, PL(PRO) and 3CL(PRO), which control the duplication and manages the life cycle of SARS-CoV-2. We have carried out detailed in silico Virtual high-throughput screening using Food and Drug Administration (FDA) approved drugs from the Zinc database, COVID-19 clinical trial compounds from Pubchem database, Natural compounds from Natural Product Activity and Species Source (NPASS) database and Maybridge database against PL(PRO) and 3CL(PRO) proteases. After thoroughly analyzing the screening results, we found five compounds, Bemcentinib, Pacritinib, Ergotamine, MFCD00832476, and MFCD02180753 inhibit PL(PRO) and six compounds, Bemcentinib, Clofazimine, Abivertinib, Dasabuvir, MFCD00832476, Leuconicine F inhibit the 3CL(PRO). These compounds are stable within the protease proteins' active sites at 20ns MD simulation. The stability is revealed by hydrogen bond formations, hydrophobic interactions, and salt bridge interactions. Our study results also reveal that the selected five compounds against PL(PRO) and the six compounds against 3CL(PRO) bind to their active sites with good binding free energy. These compounds that inhibit the activity of PL(PRO) and 3CL(PRO) may, therefore, be used for treating COVID-19 infection. Twit Text FOAVip Virtual high throughput screening: Potential inhibitors for SARS-CoV-2 PL(PRO) and 3CL(PRO) proteases ????Eur J Pharmacol http://www.kidney.de/pget.php?&tw=1&pmid=33823185 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33823185 #FOAvip English Wikipedia <ref>{{Cite pmid|33823185}}</ref> Virtual high throughput screening: Potential inhibitors for SARS-CoV-2 PL(PRO) and 3CL(PRO) proteases #MMPMID33823185 Jade D; Ayyamperumal S; Tallapaneni V; Joghee Nanjan CM; Barge S; Mohan S; Nanjan MJ Eur J Pharmacol 2021[Jun]; 901 (ä): 174082 PMID33823185show ga The pandemic, COVID-19, has spread worldwide and affected millions of people. There is an urgent need, therefore, to find a proper treatment for the novel coronavirus, Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2), the causative agent. This paper focuses on identifying inhibitors that target SARS-CoV-2 proteases, PL(PRO) and 3CL(PRO), which control the duplication and manages the life cycle of SARS-CoV-2. We have carried out detailed in silico Virtual high-throughput screening using Food and Drug Administration (FDA) approved drugs from the Zinc database, COVID-19 clinical trial compounds from Pubchem database, Natural compounds from Natural Product Activity and Species Source (NPASS) database and Maybridge database against PL(PRO) and 3CL(PRO) proteases. After thoroughly analyzing the screening results, we found five compounds, Bemcentinib, Pacritinib, Ergotamine, MFCD00832476, and MFCD02180753 inhibit PL(PRO) and six compounds, Bemcentinib, Clofazimine, Abivertinib, Dasabuvir, MFCD00832476, Leuconicine F inhibit the 3CL(PRO). These compounds are stable within the protease proteins' active sites at 20ns MD simulation. The stability is revealed by hydrogen bond formations, hydrophobic interactions, and salt bridge interactions. Our study results also reveal that the selected five compounds against PL(PRO) and the six compounds against 3CL(PRO) bind to their active sites with good binding free energy. These compounds that inhibit the activity of PL(PRO) and 3CL(PRO) may, therefore, be used for treating COVID-19 infection. |*COVID-19 Drug Treatment[MESH] |Antiviral Agents/chemistry/*pharmacology[MESH] |Catalytic Domain/drug effects[MESH] |Databases, Factual[MESH] |Drug Repositioning[MESH] |High-Throughput Screening Assays/*methods[MESH] |Humans[MESH] |Hydrogen Bonding[MESH] |Hydrophobic and Hydrophilic Interactions[MESH] |Models, Molecular[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protease Inhibitors/chemistry/*pharmacology[MESH] |SARS-CoV-2/*drug effects/*enzymology[MESH] |Salts/chemistry[MESH]Virtual high throughput screening: Potential inhibitors for SARS-CoV-2(epmc).pdf DeepDyve Pubget Overpricing