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10.1080/07391102.2020.1850359 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1850359 33251983!7754928!33251983     free     free     free Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 229.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (8): 3777-3788 Nephropedia Template TP {{tp|p=33251983|t=2022. Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease |pdf=|usr=}}{{33251983}} gab.com Text Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33251983 #FOAvip The COVID-19 pandemic has claimed more than a million lives worldwide within a short time span. Due to the unavailability of specific antiviral drugs or vaccine, the infections are causing panic both in general public and among healthcare providers. Therefore, an urgent discovery and development of effective antiviral drug for the treatment of COVID-19 is highly desired. Targeting the main protease (M(pro)) of the causative agent, SARS-CoV-2 has great potential for drug discovery and drug repurposing efforts. Published crystal structures of SARS-CoV-2 M(pro) further facilitated in silico investigations for discovering new inhibitors against M(pro). The present study aimed to screen several libraries of synthetic flavonoids and benzisothiazolinones as potential SARS-CoV-2 M(pro) inhibitors using in silico methods. The short-listed compounds after virtual screening were filtered through SwissADME modeling tool to remove molecules with unfavorable pharmacokinetics and medicinal properties. The drug-like molecules were further subjected to iterative docking for the identification of top binders of SARS-CoV-2 M(pro). Finally, molecular dynamic (MD) simulations and binding free energy calculations were performed for the evaluation of the dynamic behavior, stability of protein-ligand complex, and binding affinity, resulting in the identification of thioflavonol, TF-9 as a potential inhibitor of M(pro). The computational studies further revealed the binding of TF-9 close to catalytic dyad and interactions with conserved residues in the S1 subsite of the substrate binding site. Our in-silico study demonstrated that synthetic analogs of flavonoids, particularly thioflavonols, have a strong tendency to inhibit the main protease M(pro), and thereby inhibit the reproduction of SARS-CoV-2. Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33251983 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33251983 #FOAvip English Wikipedia <ref>{{Cite pmid|33251983}}</ref> Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 main protease #MMPMID33251983 Batool F; Mughal EU; Zia K; Sadiq A; Naeem N; Javid A; Ul-Haq Z; Saeed M J Biomol Struct Dyn 2022[May]; 40 (8): 3777-3788 PMID33251983show ga The COVID-19 pandemic has claimed more than a million lives worldwide within a short time span. Due to the unavailability of specific antiviral drugs or vaccine, the infections are causing panic both in general public and among healthcare providers. Therefore, an urgent discovery and development of effective antiviral drug for the treatment of COVID-19 is highly desired. Targeting the main protease (M(pro)) of the causative agent, SARS-CoV-2 has great potential for drug discovery and drug repurposing efforts. Published crystal structures of SARS-CoV-2 M(pro) further facilitated in silico investigations for discovering new inhibitors against M(pro). The present study aimed to screen several libraries of synthetic flavonoids and benzisothiazolinones as potential SARS-CoV-2 M(pro) inhibitors using in silico methods. The short-listed compounds after virtual screening were filtered through SwissADME modeling tool to remove molecules with unfavorable pharmacokinetics and medicinal properties. The drug-like molecules were further subjected to iterative docking for the identification of top binders of SARS-CoV-2 M(pro). Finally, molecular dynamic (MD) simulations and binding free energy calculations were performed for the evaluation of the dynamic behavior, stability of protein-ligand complex, and binding affinity, resulting in the identification of thioflavonol, TF-9 as a potential inhibitor of M(pro). The computational studies further revealed the binding of TF-9 close to catalytic dyad and interactions with conserved residues in the S1 subsite of the substrate binding site. Our in-silico study demonstrated that synthetic analogs of flavonoids, particularly thioflavonols, have a strong tendency to inhibit the main protease M(pro), and thereby inhibit the reproduction of SARS-CoV-2. Communicated by Ramaswamy H. Sarma. |*Antiviral Agents/chemistry/pharmacology[MESH] |*COVID-19 Drug Treatment[MESH] |Coronavirus 3C Proteases[MESH] |Flavonoids/pharmacology[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Pandemics[MESH] |Peptide Hydrolases[MESH] |Protease Inhibitors/chemistry/pharmacology[MESH]Synthetic flavonoids as potential antiviral agents against SARS-CoV-2 (epmc).pdf DeepDyve Pubget Overpricing