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10.1080/07391102.2020.1768151 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1768151 32396769!7256355!32396769     free     free     free Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=32396769&cmd=llinks): Failed to open stream: HTTP request failed! 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Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach |pdf=|usr=}}{{32396769}} gab.com Text Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32396769 #FOAvip The pandemic caused by novel coronavirus disease 2019 (COVID-19) infecting millions of populations worldwide and counting, has demanded quick and potential therapeutic strategies. Current approved drugs or molecules under clinical trials can be a good pool for repurposing through in-silico techniques to quickly identify promising drug candidates. The structural information of recently released crystal structures of main protease (M(pro)) in APO and complex with inhibitors, N3, and 13b molecules was utilized to explore the binding site architecture through Molecular dynamics (MD) simulations. The stable state of M(pro) was used to conduct extensive virtual screening of the aforementioned drug pool. Considering the recent success of HIV protease molecules, we also used anti-protease molecules for drug repurposing purposes. The identified top hits were further evaluated through MD simulations followed by the binding free energy calculations using MM-GBSA. Interestingly, in our screening, several promising drugs stand out as potential inhibitors of M(pro). However, based on control (N3 and 13b), we have identified six potential molecules, Leupeptin Hemisulphate, Pepstatin A, Nelfinavir, Birinapant, Lypression and Octreotide which have shown the reasonably significant MM-GBSA score. Further insight shows that the molecules form stable interactions with hot-spot residues, that are mainly conserved and can be targeted for structure- and pharmacophore-based designing. The pharmacokinetic annotations and therapeutic importance have suggested that these molecules possess drug-like properties and pave their way for in-vitro studies.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32396769 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32396769 #FOAvip English Wikipedia <ref>{{Cite pmid|32396769}}</ref> Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approach #MMPMID32396769 Mittal L; Kumari A; Srivastava M; Singh M; Asthana S J Biomol Struct Dyn 2021[Jul]; 39 (10): 3662-3680 PMID32396769show ga The pandemic caused by novel coronavirus disease 2019 (COVID-19) infecting millions of populations worldwide and counting, has demanded quick and potential therapeutic strategies. Current approved drugs or molecules under clinical trials can be a good pool for repurposing through in-silico techniques to quickly identify promising drug candidates. The structural information of recently released crystal structures of main protease (M(pro)) in APO and complex with inhibitors, N3, and 13b molecules was utilized to explore the binding site architecture through Molecular dynamics (MD) simulations. The stable state of M(pro) was used to conduct extensive virtual screening of the aforementioned drug pool. Considering the recent success of HIV protease molecules, we also used anti-protease molecules for drug repurposing purposes. The identified top hits were further evaluated through MD simulations followed by the binding free energy calculations using MM-GBSA. Interestingly, in our screening, several promising drugs stand out as potential inhibitors of M(pro). However, based on control (N3 and 13b), we have identified six potential molecules, Leupeptin Hemisulphate, Pepstatin A, Nelfinavir, Birinapant, Lypression and Octreotide which have shown the reasonably significant MM-GBSA score. Further insight shows that the molecules form stable interactions with hot-spot residues, that are mainly conserved and can be targeted for structure- and pharmacophore-based designing. The pharmacokinetic annotations and therapeutic importance have suggested that these molecules possess drug-like properties and pave their way for in-vitro studies.Communicated by Ramaswamy H. Sarma. |Coronavirus 3C Proteases/*antagonists & inhibitors[MESH] |Molecular Docking Simulation[MESH] |Protease Inhibitors/*pharmacology[MESH]Identification of potential molecules against COVID-19 main protease t(epmc).pdf DeepDyve Pubget Overpricing