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10.1080/07391102.2020.1848634 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1848634 33210561!7682383!33210561     free     free     free Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (8): 3595-3608 Nephropedia Template TP {{tp|p=33210561|t=2022. Structure-based identification of potential SARS-CoV-2 main protease inhibitors |pdf=|usr=}}{{33210561}} gab.com Text Structure-based identification of potential SARS-CoV-2 main protease inhibitors JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33210561 #FOAvip To address coronavirus disease (COVID-19), currently, no effective drug or vaccine is available. In this regard, molecular modeling approaches are highly useful to discover potential inhibitors of the main protease (M(pro)) enzyme of SARS-CoV-2. Since, the M(pro) enzyme plays key roles in mediating viral replication and transcription; therefore, it is considered as an attractive drug target to control SARS-CoV-2 infection. By using structure-based drug design, pharmacophore modeling, and virtual high throughput drug screening combined with docking and all-atom molecular dynamics simulation approach, we have identified five potential inhibitors of SARS-CoV-2 M(pro). MD simulation studies revealed that compound 54035018 binds to the M(pro) with high affinity (DeltaG(bind) -37.40 kcal/mol), and the complex is more stable in comparison with other protein-ligand complexes. We have identified promising leads to fight COVID-19 infection as these compounds fulfill all drug-likeness properties. However, experimental and clinical validations are required for COVID-19 therapy.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Structure-based identification of potential SARS-CoV-2 main protease inhibitors ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33210561 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33210561 #FOAvip English Wikipedia <ref>{{Cite pmid|33210561}}</ref> Structure-based identification of potential SARS-CoV-2 main protease inhibitors #MMPMID33210561 Khan S; Fakhar Z; Hussain A; Ahmad A; Jairajpuri DS; Alajmi MF; Hassan MI J Biomol Struct Dyn 2022[May]; 40 (8): 3595-3608 PMID33210561show ga To address coronavirus disease (COVID-19), currently, no effective drug or vaccine is available. In this regard, molecular modeling approaches are highly useful to discover potential inhibitors of the main protease (M(pro)) enzyme of SARS-CoV-2. Since, the M(pro) enzyme plays key roles in mediating viral replication and transcription; therefore, it is considered as an attractive drug target to control SARS-CoV-2 infection. By using structure-based drug design, pharmacophore modeling, and virtual high throughput drug screening combined with docking and all-atom molecular dynamics simulation approach, we have identified five potential inhibitors of SARS-CoV-2 M(pro). MD simulation studies revealed that compound 54035018 binds to the M(pro) with high affinity (DeltaG(bind) -37.40 kcal/mol), and the complex is more stable in comparison with other protein-ligand complexes. We have identified promising leads to fight COVID-19 infection as these compounds fulfill all drug-likeness properties. However, experimental and clinical validations are required for COVID-19 therapy.Communicated by Ramaswamy H. Sarma. |*COVID-19 Drug Treatment[MESH] |*Protease Inhibitors/pharmacology[MESH] |Coronavirus 3C Proteases[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH]Structure-based identification of potential SARS-CoV-2 main protease i(epmc).pdf DeepDyve Pubget Overpricing