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10.1080/07391102.2020.1766572 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1766572 32397940!7256349!32397940     free     free     free Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 217.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2021 ; 39 (10): 3449-3458 Nephropedia Template TP {{tp|p=32397940|t=2021. Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors |pdf=|usr=}}{{32397940}} gab.com Text Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32397940 #FOAvip The SARS-CoV-2 is the causative agent of COVID-19 pandemic that is causing a global health emergency. The lack of targeted therapeutics and limited treatment options have triggered the scientific community to develop new vaccines or small molecule therapeutics against various targets of SARS-CoV-2. The main protease (Mpro) is a well characterized and attractive drug target because of its crucial role in processing of the polyproteins which are required for viral replication. In order to provide potential lead molecules against the Mpro for clinical use, we docked a set of 65 bioactive molecules of Tea plant followed by exploration of the vast conformational space of protein-ligand complexes by long term molecular dynamics (MD) simulations (1.50 micros). Top three bioactive molecules (Oolonghomobisflavan-A, Theasinensin-D, and Theaflavin-3-O-gallate) were selected by comparing their docking scores with repurposed drugs (Atazanavir, Darunavir, and Lopinavir) against SARS-CoV-2. Oolonghomobisflavan-A molecule showed a good number of hydrogen bonds with Mpro and higher MM-PBSA binding energy when compared to all three repurposed drug molecules. during the time of simulation. This study showed Oolonghomobisflavan-A as a potential bioactive molecule to act as an inhibitor for the Mpro of SARS-CoV-2. Twit Text FOAVip Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32397940 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32397940 #FOAvip English Wikipedia <ref>{{Cite pmid|32397940}}</ref> Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors #MMPMID32397940 Bhardwaj VK; Singh R; Sharma J; Rajendran V; Purohit R; Kumar S J Biomol Struct Dyn 2021[Jul]; 39 (10): 3449-3458 PMID32397940show ga The SARS-CoV-2 is the causative agent of COVID-19 pandemic that is causing a global health emergency. The lack of targeted therapeutics and limited treatment options have triggered the scientific community to develop new vaccines or small molecule therapeutics against various targets of SARS-CoV-2. The main protease (Mpro) is a well characterized and attractive drug target because of its crucial role in processing of the polyproteins which are required for viral replication. In order to provide potential lead molecules against the Mpro for clinical use, we docked a set of 65 bioactive molecules of Tea plant followed by exploration of the vast conformational space of protein-ligand complexes by long term molecular dynamics (MD) simulations (1.50 micros). Top three bioactive molecules (Oolonghomobisflavan-A, Theasinensin-D, and Theaflavin-3-O-gallate) were selected by comparing their docking scores with repurposed drugs (Atazanavir, Darunavir, and Lopinavir) against SARS-CoV-2. Oolonghomobisflavan-A molecule showed a good number of hydrogen bonds with Mpro and higher MM-PBSA binding energy when compared to all three repurposed drug molecules. during the time of simulation. This study showed Oolonghomobisflavan-A as a potential bioactive molecule to act as an inhibitor for the Mpro of SARS-CoV-2. |*Antiviral Agents/pharmacology[MESH] |*Protease Inhibitors/pharmacology[MESH] |Camellia sinensis/*chemistry[MESH] |Coronavirus 3C Proteases/*antagonists & inhibitors[MESH] |Molecular Docking Simulation[MESH] |Phytochemicals/pharmacology[MESH]Identification of bioactive molecules from tea plant as SARS-CoV-2 mai(epmc).pdf DeepDyve Pubget Overpricing