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10.1007/s11224-022-02012-z http://scihub22266oqcxt.onion/10.1007/s11224-022-02012-z 35855326!9282623!35855326     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 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 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       Struct+Chem 2022 ; 33 (5): 1391-1407 Nephropedia Template TP {{tp|p=35855326|t=2022. A computational evaluation of FDA medicines ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome |pdf=|usr=}}{{35855326}} gab.com Text A computational evaluation of FDA medicines ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome JO: Struct Chem http://www.kidney.de/pget.php?&tw=1&pmid=35855326 #FOAvip COVID-19 infection is associated with a significant fatality rate in individuals suffering from severe acute respiratory distress syndrome (ARDS). Among the several possibilities, inhibition of hypoxia-inducible factor prolyl hydroxylase-2 or prolyl hydroxylase domain-containing protein 2 (PHD2) in a hypoxia-independent way is a prospective therapeutic target for the treatment of ARDS. Vadadustat, Roxadustat, Daprodustat, Desidustat, and Enarudustat are the available clinical trial inhibitors. This study is proposed to focus on the repurposing of FDA-approved drugs as effective PHD2 inhibitors. This computational study utilises e-pharmacophore hypothesis generation from the native ligand-protein complex (PDB ID: 5OX6) based on XP visualiser information. The hypothesis containing five essential features (AAANR) was incorporated for FDA database screening, followed by Glide XP molecular docking and Prime MM-GBSA binding free energy calculations. Top scored ligands were investigated and Fenbufen was identified as an effective PHD-2 inhibitor by comparing with the native co-crystal ligand (Vadadustat). The manual lead optimisation of the Fenbufen structure was adopted to improve inhibitory potency, by increasing the binding affinity and protein-ligand stability. The newly designed compounds B and C showed additional binding interactions, excellent docking scores, binding free energy, and an acceptable range of ADME properties. Also, Fenbufen and compound C owned preferable protein-ligand stability during MD simulation when compared with the co-crystallised clinical trial ligand. Based on our findings, we deduce that Fenbufen can be proposed as an effective repurposable candidate as its structural modification showed a remarkable improvement in PHD2 inhibition. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11224-022-02012-z. Twit Text FOAVip A computational evaluation of FDA medicines ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome ????Struct Chem http://www.kidney.de/pget.php?&tw=1&pmid=35855326 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=35855326 #FOAvip English Wikipedia <ref>{{Cite pmid|35855326}}</ref> A computational evaluation of FDA medicines ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome #MMPMID35855326 Chandrasekaran J; Balasubramaniam J Struct Chem 2022[]; 33 (5): 1391-1407 PMID35855326show ga COVID-19 infection is associated with a significant fatality rate in individuals suffering from severe acute respiratory distress syndrome (ARDS). Among the several possibilities, inhibition of hypoxia-inducible factor prolyl hydroxylase-2 or prolyl hydroxylase domain-containing protein 2 (PHD2) in a hypoxia-independent way is a prospective therapeutic target for the treatment of ARDS. Vadadustat, Roxadustat, Daprodustat, Desidustat, and Enarudustat are the available clinical trial inhibitors. This study is proposed to focus on the repurposing of FDA-approved drugs as effective PHD2 inhibitors. This computational study utilises e-pharmacophore hypothesis generation from the native ligand-protein complex (PDB ID: 5OX6) based on XP visualiser information. The hypothesis containing five essential features (AAANR) was incorporated for FDA database screening, followed by Glide XP molecular docking and Prime MM-GBSA binding free energy calculations. Top scored ligands were investigated and Fenbufen was identified as an effective PHD-2 inhibitor by comparing with the native co-crystal ligand (Vadadustat). The manual lead optimisation of the Fenbufen structure was adopted to improve inhibitory potency, by increasing the binding affinity and protein-ligand stability. The newly designed compounds B and C showed additional binding interactions, excellent docking scores, binding free energy, and an acceptable range of ADME properties. Also, Fenbufen and compound C owned preferable protein-ligand stability during MD simulation when compared with the co-crystallised clinical trial ligand. Based on our findings, we deduce that Fenbufen can be proposed as an effective repurposable candidate as its structural modification showed a remarkable improvement in PHD2 inhibition. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s11224-022-02012-z. äA computational evaluation of FDA medicines ability to inhibit hypoxi(epmc).pdf DeepDyve Pubget Overpricing