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10.1080/07391102.2021.1897681 http://scihub22266oqcxt.onion/10.1080/07391102.2021.1897681 33715592!ä!33715592 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 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 251.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 251.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 251.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (16): 7394-7407 Nephropedia Template TP {{tp|p=33715592|t=2022. In silico drug designing for COVID-19: an approach of high-throughput virtual screening, molecular, and essential dynamics simulations |pdf=|usr=}}{{33715592}} gab.com Text In silico drug designing for COVID-19: an approach of high-throughput virtual screening, molecular, and essential dynamics simulations JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33715592 #FOAvip Severe acute respiratory syndrome-coronavirus2 (SARS-CoV2), a new coronavirus has emerged in Wuhan city of China, December 2019 causing pneumonia named Coronavirus disease-19 (COVID-19), which has spread to the entire world. By January 2021, number of confirmed cumulative cases crossed approximately 104 million worldwide. Till date, no effective treatment or drug is available for this virus. Availability of X-ray structures of SARS-CoV2 main protease (M(pro)) provides the potential opportunity for structure-based drug designing. Here, we have made an attempt to do computational drug design by targeting main protease of SARS-CoV2. High-throughput virtual screening of million molecules and natural compounds databases were performed followed by docking. After that, the protein-ligand complexes were optimized and rescoring of binding energies were accomplished through molecular dynamics simulation and Molecular mechanics Poisson Boltzmann surface area approaches, respectively. In addition, conformational effect of various ligands on protein was also examined through essential dynamics simulation. Three compounds namely ZINC14732869, ZINC19774413, and ZINC19774479 were finally filtered that displayed better binding affinities than N3 (known) inhibitor and formed conformationally stable complexes. Hence, the current study features the potential novel inhibitors against main protease of SARS-CoV2 which might provide an effective therapeutic strategy against COVID-19.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip In silico drug designing for COVID-19: an approach of high-throughput virtual screening, molecular, and essential dynamics simulations ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33715592 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33715592 #FOAvip English Wikipedia <ref>{{Cite pmid|33715592}}</ref> In silico drug designing for COVID-19: an approach of high-throughput virtual screening, molecular, and essential dynamics simulations #MMPMID33715592 Kumar R; Kumar R; Tanwar P J Biomol Struct Dyn 2022[Oct]; 40 (16): 7394-7407 PMID33715592show ga Severe acute respiratory syndrome-coronavirus2 (SARS-CoV2), a new coronavirus has emerged in Wuhan city of China, December 2019 causing pneumonia named Coronavirus disease-19 (COVID-19), which has spread to the entire world. By January 2021, number of confirmed cumulative cases crossed approximately 104 million worldwide. Till date, no effective treatment or drug is available for this virus. Availability of X-ray structures of SARS-CoV2 main protease (M(pro)) provides the potential opportunity for structure-based drug designing. Here, we have made an attempt to do computational drug design by targeting main protease of SARS-CoV2. High-throughput virtual screening of million molecules and natural compounds databases were performed followed by docking. After that, the protein-ligand complexes were optimized and rescoring of binding energies were accomplished through molecular dynamics simulation and Molecular mechanics Poisson Boltzmann surface area approaches, respectively. In addition, conformational effect of various ligands on protein was also examined through essential dynamics simulation. Three compounds namely ZINC14732869, ZINC19774413, and ZINC19774479 were finally filtered that displayed better binding affinities than N3 (known) inhibitor and formed conformationally stable complexes. Hence, the current study features the potential novel inhibitors against main protease of SARS-CoV2 which might provide an effective therapeutic strategy against COVID-19.Communicated by Ramaswamy H. Sarma. |*COVID-19 Drug Treatment[MESH] |Humans[MESH] |Ligands[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Peptide Hydrolases/metabolism[MESH] |Protease Inhibitors/chemistry/pharmacology[MESH] |RNA, Viral[MESH] |SARS-CoV-2[MESH]In silico drug designing for COVID-19: an approach of high-throughput (epmc).pdf DeepDyve Pubget Overpricing