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10.1016/j.compbiolchem.2021.107463 http://scihub22266oqcxt.onion/10.1016/j.compbiolchem.2021.107463 33677227!7896498!33677227     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=33677227&cmd=llinks): Failed to open stream: HTTP request failed! 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Docking-based virtual screening studies aiming at the covalent inhibition of SARS-CoV-2 M(Pro) by targeting the cysteine 145 |pdf=|usr=}}{{33677227}} gab.com Text Docking-based virtual screening studies aiming at the covalent inhibition of SARS-CoV-2 M(Pro) by targeting the cysteine 145 JO: Comput Biol Chem http://www.kidney.de/pget.php?&tw=1&pmid=33677227 #FOAvip The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is responsible for the COVID-19 which has infected millions of people worldwide. The main protease of SARS-CoV-2 (M(Pro)) has been recognized as a key target for the development of antiviral compounds. Taking advantage of the X-ray crystal complex with reversible covalent inhibitors interacting with the catalytic cysteine 145 (Cys145), we explored flexible docking studies to select alternative compounds able to target this residue as covalent inhibitors. First, docking studies of three known electrophilic compounds led to results consistent with co-crystallized data validating the method for SARS-CoV-2 M(Pro) covalent inhibition. Then, libraries of soft electrophiles (overall 41 757 compounds) were submitted to docking-based virtual screening resulting in the identification of 17 molecules having their electrophilic group close to the Cys145 residue. We also investigated flexible docking studies of a focused approved covalent drugs library including 32 compounds with various electrophilic functional groups. Among them, the calculations resulted in the identification of four compounds, namely dimethylfumarate, fosfomycin, ibrutinib and saxagliptin, able first, to bind to the active site of the protein and second, to form a covalent bond with the catalytic cysteine. Twit Text FOAVip Docking-based virtual screening studies aiming at the covalent inhibition of SARS-CoV-2 M(Pro) by targeting the cysteine 145 ????Comput Biol Chem http://www.kidney.de/pget.php?&tw=1&pmid=33677227 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33677227 #FOAvip English Wikipedia <ref>{{Cite pmid|33677227}}</ref> Docking-based virtual screening studies aiming at the covalent inhibition of SARS-CoV-2 M(Pro) by targeting the cysteine 145 #MMPMID33677227 Soulere L; Barbier T; Queneau Y Comput Biol Chem 2021[Jun]; 92 (ä): 107463 PMID33677227show ga The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is responsible for the COVID-19 which has infected millions of people worldwide. The main protease of SARS-CoV-2 (M(Pro)) has been recognized as a key target for the development of antiviral compounds. Taking advantage of the X-ray crystal complex with reversible covalent inhibitors interacting with the catalytic cysteine 145 (Cys145), we explored flexible docking studies to select alternative compounds able to target this residue as covalent inhibitors. First, docking studies of three known electrophilic compounds led to results consistent with co-crystallized data validating the method for SARS-CoV-2 M(Pro) covalent inhibition. Then, libraries of soft electrophiles (overall 41 757 compounds) were submitted to docking-based virtual screening resulting in the identification of 17 molecules having their electrophilic group close to the Cys145 residue. We also investigated flexible docking studies of a focused approved covalent drugs library including 32 compounds with various electrophilic functional groups. Among them, the calculations resulted in the identification of four compounds, namely dimethylfumarate, fosfomycin, ibrutinib and saxagliptin, able first, to bind to the active site of the protein and second, to form a covalent bond with the catalytic cysteine. |*Molecular Docking Simulation[MESH] |Amino Acid Sequence[MESH] |Antiviral Agents/chemistry/*pharmacology[MESH] |Binding Sites[MESH] |COVID-19 Drug Treatment[MESH] |Coronavirus 3C Proteases/*chemistry[MESH] |Cysteine/*antagonists & inhibitors/metabolism[MESH] |Drug Evaluation, Preclinical[MESH] |Humans[MESH] |Protein Binding[MESH]Docking-based virtual screening studies aiming at the covalent inhibit(epmc).pdf DeepDyve Pubget Overpricing