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10.1080/07391102.2020.1760137 http://scihub22266oqcxt.onion/10.1080/07391102.2020.1760137 32329408!7212545!32329408     free     free     free Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 267.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Biomol+Struct+Dyn 2021 ; 39 (9): 3099-3114 Nephropedia Template TP {{tp|p=32329408|t=2021. Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease |pdf=|usr=}}{{32329408}} gab.com Text Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease JO: J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32329408 #FOAvip Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has resulted in the current COVID-19 pandemic. Worldwide this disease has infected over 2.5 million individuals with a mortality rate ranging from 5 to 10%. There are several efforts going on in the drug discovery to control the SARS-CoV-2 viral infection. The main protease (M(Pro)) plays a critical role in viral replication and maturation, thus can serve as the primary drug target. To understand the structural evolution of M(Pro), we have performed phylogenetic and Sequence Similarity Network analysis, that depicted divergence of Coronaviridae M(Pro) in five clusters specific to viral hosts. This clustering was corroborated with the comparison of M(Pro) structures. Furthermore, it has been observed that backbone and binding site conformations are conserved despite variation in some of the residues. These attributes can be exploited to repurpose available viral protease inhibitors against SARS-CoV-2 M(Pro). In agreement with this, we performed screening of approximately 7100 molecules including active ingredients present in the Ayurvedic anti-tussive medicines, anti-viral phytochemicals and synthetic anti-virals against SARS-CoV-2 M(Pro) as the primary target. We identified several natural molecules like delta-viniferin, myricitrin, taiwanhomoflavone A, lactucopicrin 15-oxalate, nympholide A, afzelin, biorobin, hesperidin and phyllaemblicin B that strongly binds to SARS-CoV-2 M(Pro). Intrestingly, these molecules also showed strong binding with other potential targets of SARS-CoV-2 infection like viral receptor human angiotensin-converting enzyme 2 (hACE-2) and RNA dependent RNA polymerase (RdRp). We anticipate that our approach for identification of multi-target-directed ligand will provide new avenues for drug discovery against SARS-CoV-2 infection.Communicated by Ramaswamy H. Sarma. Twit Text FOAVip Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease ????J Biomol Struct Dyn http://www.kidney.de/pget.php?&tw=1&pmid=32329408 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32329408 #FOAvip English Wikipedia <ref>{{Cite pmid|32329408}}</ref> Discovery of potential multi-target-directed ligands by targeting host-specific SARS-CoV-2 structurally conserved main protease #MMPMID32329408 Joshi RS; Jagdale SS; Bansode SB; Shankar SS; Tellis MB; Pandya VK; Chugh A; Giri AP; Kulkarni MJ J Biomol Struct Dyn 2021[Jun]; 39 (9): 3099-3114 PMID32329408show ga Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has resulted in the current COVID-19 pandemic. Worldwide this disease has infected over 2.5 million individuals with a mortality rate ranging from 5 to 10%. There are several efforts going on in the drug discovery to control the SARS-CoV-2 viral infection. The main protease (M(Pro)) plays a critical role in viral replication and maturation, thus can serve as the primary drug target. To understand the structural evolution of M(Pro), we have performed phylogenetic and Sequence Similarity Network analysis, that depicted divergence of Coronaviridae M(Pro) in five clusters specific to viral hosts. This clustering was corroborated with the comparison of M(Pro) structures. Furthermore, it has been observed that backbone and binding site conformations are conserved despite variation in some of the residues. These attributes can be exploited to repurpose available viral protease inhibitors against SARS-CoV-2 M(Pro). In agreement with this, we performed screening of approximately 7100 molecules including active ingredients present in the Ayurvedic anti-tussive medicines, anti-viral phytochemicals and synthetic anti-virals against SARS-CoV-2 M(Pro) as the primary target. We identified several natural molecules like delta-viniferin, myricitrin, taiwanhomoflavone A, lactucopicrin 15-oxalate, nympholide A, afzelin, biorobin, hesperidin and phyllaemblicin B that strongly binds to SARS-CoV-2 M(Pro). Intrestingly, these molecules also showed strong binding with other potential targets of SARS-CoV-2 infection like viral receptor human angiotensin-converting enzyme 2 (hACE-2) and RNA dependent RNA polymerase (RdRp). We anticipate that our approach for identification of multi-target-directed ligand will provide new avenues for drug discovery against SARS-CoV-2 infection.Communicated by Ramaswamy H. Sarma. |*COVID-19[MESH] |*Pharmaceutical Preparations[MESH] |Humans[MESH] |Ligands[MESH] |Pandemics[MESH] |Peptide Hydrolases[MESH] |Phylogeny[MESH] |Protease Inhibitors/pharmacology[MESH]Discovery of potential multi-target-directed ligands by targeting host(epmc).pdf DeepDyve Pubget Overpricing