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10.2174/1568026620666200716114546 http://scihub22266oqcxt.onion/10.2174/1568026620666200716114546 32674732!ä!32674732 Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=32674732&cmd=llinks): Failed to open stream: HTTP request failed! 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Ligand and Structure-based Virtual Screening of Lamiaceae Diterpenes with Potential Activity against a Novel Coronavirus (2019-nCoV) |pdf=|usr=}}{{32674732}} gab.com Text Ligand and Structure-based Virtual Screening of Lamiaceae Diterpenes with Potential Activity against a Novel Coronavirus (2019-nCoV) JO: Curr Top Med Chem http://www.kidney.de/pget.php?&tw=1&pmid=32674732 #FOAvip BACKGROUND: The emergence of a new coronavirus (CoV), named 2019-nCoV, as an outbreak originated in the city of Wuhan, China, has resulted in the death of more than 3,400 people this year alone and has caused worldwide an alarming situation, particularly following previous CoV epidemics, including the Severe Acute Respiratory Syndrome (SARS) in 2003 and the Middle East Respiratory Syndrome (MERS) in 2012. Currently, no exists for infections caused by CoVs; however, some natural products may represent potential treatment resources, such as those that contain diterpenes. OBJECTIVE: This study aimed to use computational methods to perform a virtual screening (VS) of candidate diterpenes with the potential to act as CoV inhibitors. METHODS: 1,955 diterpenes, derived from the Nepetoideae subfamily (Lamiaceae), were selected using the SistematX tool (https://sistematx.ufpb.br), which were used to make predictions. From the ChEMBL database, 3 sets of chemical structures were selected for the construction of predictive models. RESULTS: The chemical structures of molecules with known activity against SARS CoV, two of which were tested for activity against specific viral proteins and one of which was tested for activity against the virus itself, were classified according to their pIC50 values [-log IC50 (mol/l)]. CONCLUSION: In the consensus analysis approach, combining both ligand- and structure-based VSs, 19 compounds were selected as potential CoV inhibitors, including isotanshinone IIA (01), tanshinlactone (02), isocryptotanshinone (03), and tanshinketolactone (04), which did not present toxicity within the evaluated parameters. Twit Text FOAVip Ligand and Structure-based Virtual Screening of Lamiaceae Diterpenes with Potential Activity against a Novel Coronavirus (2019-nCoV) ????Curr Top Med Chem http://www.kidney.de/pget.php?&tw=1&pmid=32674732 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32674732 #FOAvip English Wikipedia <ref>{{Cite pmid|32674732}}</ref> Ligand and Structure-based Virtual Screening of Lamiaceae Diterpenes with Potential Activity against a Novel Coronavirus (2019-nCoV) #MMPMID32674732 Rodrigues GCS; Dos Santos Maia M; de Menezes RPB; Cavalcanti ABS; de Sousa NF; de Moura EP; Monteiro AFM; Scotti L; Scotti MT Curr Top Med Chem 2020[]; 20 (24): 2126-2145 PMID32674732show ga BACKGROUND: The emergence of a new coronavirus (CoV), named 2019-nCoV, as an outbreak originated in the city of Wuhan, China, has resulted in the death of more than 3,400 people this year alone and has caused worldwide an alarming situation, particularly following previous CoV epidemics, including the Severe Acute Respiratory Syndrome (SARS) in 2003 and the Middle East Respiratory Syndrome (MERS) in 2012. Currently, no exists for infections caused by CoVs; however, some natural products may represent potential treatment resources, such as those that contain diterpenes. OBJECTIVE: This study aimed to use computational methods to perform a virtual screening (VS) of candidate diterpenes with the potential to act as CoV inhibitors. METHODS: 1,955 diterpenes, derived from the Nepetoideae subfamily (Lamiaceae), were selected using the SistematX tool (https://sistematx.ufpb.br), which were used to make predictions. From the ChEMBL database, 3 sets of chemical structures were selected for the construction of predictive models. RESULTS: The chemical structures of molecules with known activity against SARS CoV, two of which were tested for activity against specific viral proteins and one of which was tested for activity against the virus itself, were classified according to their pIC50 values [-log IC50 (mol/l)]. CONCLUSION: In the consensus analysis approach, combining both ligand- and structure-based VSs, 19 compounds were selected as potential CoV inhibitors, including isotanshinone IIA (01), tanshinlactone (02), isocryptotanshinone (03), and tanshinketolactone (04), which did not present toxicity within the evaluated parameters. |Antiviral Agents/*chemistry/pharmacokinetics/*pharmacology[MESH] |Betacoronavirus/*drug effects[MESH] |COVID-19[MESH] |Computational Biology[MESH] |Coronavirus Infections/*drug therapy[MESH] |Diterpenes/*chemistry/pharmacokinetics/*pharmacology[MESH] |High-Throughput Screening Assays[MESH] |Humans[MESH] |Lamiaceae/*chemistry[MESH] |Ligands[MESH] |Models, Chemical[MESH] |Molecular Docking Simulation[MESH] |Molecular Structure[MESH] |Pandemics[MESH] |Pneumonia, Viral/*drug therapy[MESH] |Predictive Value of Tests[MESH] |SARS-CoV-2[MESH]Ligand and Structure-based Virtual Screening of Lamiaceae Diterpenes w(epmc).pdf DeepDyve Pubget Overpricing