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10.1080/07391102.2021.1921033 http://scihub22266oqcxt.onion/10.1080/07391102.2021.1921033 33949279!8108195!33949279     free     free     free Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 209.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (19): 8989-9003 Nephropedia Template TP {{tp|p=33949279|t=2022. Antivirals virtual screening to SARS-CoV-2 non-structural proteins |pdf=|usr=}}{{33949279}} gab.com Text Antivirals virtual screening to SARS-CoV-2 non-structural proteins JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33949279 #FOAvip In March 2020, the World Health Organization (WHO) declared coronavirus disease-19 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a pandemic. Since then, the search for a vaccine or drug for COVID-19 treatment has started worldwide. In this regard, a fast approach is the repurposing of drugs, primarily antiviral drugs. Herein, we performed a virtual screening using 22 antiviral drugs retrieved from the DrugBank repository, azithromycin (antibiotic), ivermectin (antinematode), and seven non-structural proteins (Nsps) of SARS-CoV-2, which are considered important targets for drugs, via molecular docking and molecular dynamics simulations. Drug-receptor binding energy was employed as the main descriptor. Based on the results, paritaprevir was predicted as a promising multi-target drug that favorably bound to all tested Nsps, mainly adipose differentiation-related protein (ADRP) (-36.2 kcal mol(-1)) and coronavirus main proteinase (Mpro) (-32.2 kcal mol(-1)). Moreover, the results suggest that simeprevir is a strong inhibitor of Mpro (-37.2 kcal mol(-1)), which is an interesting finding because Mpro plays an important role in viral replication. In addition to drug-receptor affinity, hot spot residues were characterized to facilitate the design of new drug derivatives with improved biological responses. Twit Text FOAVip Antivirals virtual screening to SARS-CoV-2 non-structural proteins ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33949279 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33949279 #FOAvip English Wikipedia <ref>{{Cite pmid|33949279}}</ref> Antivirals virtual screening to SARS-CoV-2 non-structural proteins #MMPMID33949279 Nunes VS; Paschoal DFS; Costa LAS; Santos HFD J Biomol Struct Dyn 2022[]; 40 (19): 8989-9003 PMID33949279show ga In March 2020, the World Health Organization (WHO) declared coronavirus disease-19 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a pandemic. Since then, the search for a vaccine or drug for COVID-19 treatment has started worldwide. In this regard, a fast approach is the repurposing of drugs, primarily antiviral drugs. Herein, we performed a virtual screening using 22 antiviral drugs retrieved from the DrugBank repository, azithromycin (antibiotic), ivermectin (antinematode), and seven non-structural proteins (Nsps) of SARS-CoV-2, which are considered important targets for drugs, via molecular docking and molecular dynamics simulations. Drug-receptor binding energy was employed as the main descriptor. Based on the results, paritaprevir was predicted as a promising multi-target drug that favorably bound to all tested Nsps, mainly adipose differentiation-related protein (ADRP) (-36.2 kcal mol(-1)) and coronavirus main proteinase (Mpro) (-32.2 kcal mol(-1)). Moreover, the results suggest that simeprevir is a strong inhibitor of Mpro (-37.2 kcal mol(-1)), which is an interesting finding because Mpro plays an important role in viral replication. In addition to drug-receptor affinity, hot spot residues were characterized to facilitate the design of new drug derivatives with improved biological responses. |*COVID-19[MESH] |*SARS-CoV-2/metabolism[MESH] |Antiviral Agents/chemistry[MESH] |COVID-19 Drug Treatment[MESH] |Drug Repositioning/methods[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Protease Inhibitors/chemistry[MESH]Antivirals virtual screening to SARS-CoV-2 non-structural proteins (epmc).pdf DeepDyve Pubget Overpricing