Use my Search Websuite to scan PubMed, PMCentral, Journal Hosts and Journal Archives, FullText. Kick-your-searchterm to multiple Engines kick-your-query now !>

A dictionary by aggregated review articles of nephrology, medicine and the life sciences Your one-stop-run pathway from word to the immediate pdf of peer-reviewed on-topic knowledge.

10.1080/07391102.2021.1873185 http://scihub22266oqcxt.onion/10.1080/07391102.2021.1873185 33459176!ä!33459176 Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 235.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2022 ; 40 (12): 5665-5686 Nephropedia Template TP {{tp|p=33459176|t=2022. Molecular docking and simulation studies of natural compounds of Vitex negundo L against papain-like protease (PL(pro)) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world |pdf=|usr=}}{{33459176}} gab.com Text Molecular docking and simulation studies of natural compounds of Vitex negundo L against papain-like protease (PL(pro)) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33459176 #FOAvip The severe acute respiratory syndrome coronavirus-2 (SARS CoV-2) is beta-coronavirus that is responsible for the pandemic coronavirus disease 2019 (COVID-19) all over the world. The rapid spread of the novel SARS CoV-2 worldwide is raising a significant global public health issue with nearly 61.86 million people infected and 1.4 million deaths. To date, no specific drugs are available for the treatment of COVID-19. The inhibition of proteases essential for the proteolytic treatment of viral polyproteins is a conventional therapeutic strategy for conquering viral infections. In the study, molecular docking approach was used to screen potential drug compounds among the phytochemicals of Vitex negundo L. against COVID-19 infection. Molecular docking analysis showed that oleanolic acid forms a stable complex and other phyto-compounds ursolic acid, 3beta-acetoxyolean-12-en-27-oic acid and isovitexin of V. negundo natural compounds form a less-stable complex. When compared with the control the synergistic interaction of these compounds shows inhibitory activity against papain-like protease (PL(pro)) of SARS CoV-2 (COVID-19). The molecular dynamics (MD) simulation (50 ns) were performed on the complexes of PL(pro) and the phyto-compounds viz. oleanolic acid, ursolic acid, 3beta-acetoxyolean-12-en-27-oic acid and isovitexin followed by the binding free energy calculations using MM-GBSA and these molecules have stable interactions with PL(pro) protein binding site. The MD simulation study provides more insight into the functional properties of the protein-ligand complex and suggests that these molecules can be considered as a potential drug molecule against COVID-19. In this pandemic situation, these herbal compounds provide a rich resource to produce new antivirals against COVID-19.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Molecular docking and simulation studies of natural compounds of Vitex negundo L against papain-like protease (PL(pro)) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=33459176 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33459176 #FOAvip English Wikipedia <ref>{{Cite pmid|33459176}}</ref> Molecular docking and simulation studies of natural compounds of Vitex negundo L against papain-like protease (PL(pro)) of SARS CoV-2 (coronavirus) to conquer the pandemic situation in the world #MMPMID33459176 Mitra D; Verma D; Mahakur B; Kamboj A; Srivastava R; Gupta S; Pandey A; Arora B; Pant K; Panneerselvam P; Ghosh A; Barik DP; Mohapatra PKD J Biomol Struct Dyn 2022[Aug]; 40 (12): 5665-5686 PMID33459176show ga The severe acute respiratory syndrome coronavirus-2 (SARS CoV-2) is beta-coronavirus that is responsible for the pandemic coronavirus disease 2019 (COVID-19) all over the world. The rapid spread of the novel SARS CoV-2 worldwide is raising a significant global public health issue with nearly 61.86 million people infected and 1.4 million deaths. To date, no specific drugs are available for the treatment of COVID-19. The inhibition of proteases essential for the proteolytic treatment of viral polyproteins is a conventional therapeutic strategy for conquering viral infections. In the study, molecular docking approach was used to screen potential drug compounds among the phytochemicals of Vitex negundo L. against COVID-19 infection. Molecular docking analysis showed that oleanolic acid forms a stable complex and other phyto-compounds ursolic acid, 3beta-acetoxyolean-12-en-27-oic acid and isovitexin of V. negundo natural compounds form a less-stable complex. When compared with the control the synergistic interaction of these compounds shows inhibitory activity against papain-like protease (PL(pro)) of SARS CoV-2 (COVID-19). The molecular dynamics (MD) simulation (50 ns) were performed on the complexes of PL(pro) and the phyto-compounds viz. oleanolic acid, ursolic acid, 3beta-acetoxyolean-12-en-27-oic acid and isovitexin followed by the binding free energy calculations using MM-GBSA and these molecules have stable interactions with PL(pro) protein binding site. The MD simulation study provides more insight into the functional properties of the protein-ligand complex and suggests that these molecules can be considered as a potential drug molecule against COVID-19. In this pandemic situation, these herbal compounds provide a rich resource to produce new antivirals against COVID-19.Communicated by Ramaswamy H. Sarma. |*COVID-19 Drug Treatment[MESH] |*Oleanolic Acid/pharmacology[MESH] |*Vitex/metabolism[MESH] |Coronavirus 3C Proteases[MESH] |Cysteine Endopeptidases/chemistry[MESH] |Humans[MESH] |Molecular Docking Simulation[MESH] |Molecular Dynamics Simulation[MESH] |Pandemics[MESH] |Papain/metabolism[MESH] |Peptide Hydrolases/metabolism[MESH] |Protease Inhibitors/chemistry/pharmacology[MESH]Molecular docking and simulation studies of natural compounds of Vitex(epmc).pdf DeepDyve Pubget Overpricing