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10.1007/s10822-020-00327-9 http://scihub22266oqcxt.onion/10.1007/s10822-020-00327-9 32601839!7324290!32601839     free     free     free Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 227.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 261.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 261.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 261.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 261.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Comput+Aided+Mol+Des 2020 ; 34 (10): 1091-1103 Nephropedia Template TP {{tp|p=32601839|t=2020. Novel phosphatidylinositol 4-kinases III beta (PI4KIIIbeta) inhibitors discovered by virtual screening using free energy models |pdf=|usr=}}{{32601839}} gab.com Text Novel phosphatidylinositol 4-kinases III beta (PI4KIIIbeta) inhibitors discovered by virtual screening using free energy models JO: J Comput Aided Mol Des http://www.kidney.de/pget.php?&tw=1&pmid=32601839 #FOAvip Herein, the LASSBio Chemical Library is presented as a valuable source of compounds for screening to identify hits suitable for subsequent hit-to-lead optimization stages. A feature of the LASSBio Chemical Library worth highlighting is the fact that it is a smart library designed by medicinal chemists with pharmacological activity as the main priority. The great majority of the compounds part of this library have shown in vivo activity in animal models, which is an indication that they possess overall favorable bioavailability properties and, hence, adequate pharmacokinetic profiles. This, in turn, is supported by the fact that approximately 85% of the compounds are compliant with Lipinski's rule of five and ca. 95% are compliant with Veber's rules, two important guidelines for oral bioavailability. In this work it is presented a virtual screening methodology combining a pharmacophore-based model and an empirical Gibbs free energy-based model for the ligand-protein interaction to explore the LASSBio Chemical Library as a source of new hits for the inhibition of the phosphatidylinositol 4-kinase IIIbeta (PI4KIIIbeta) enzyme, which is related to the development of viral infections (including enteroviruses, SARS coronavirus, and hepatitis C virus), cancers and neurological diseases. The approach resulted in the identification of two hits, LASSBio-1799 (7) and LASSBio-1814 (10), which inhibited the target enzyme with IC(50) values of 3.66 muM and IC(50) and 6.09 muM, respectively. This study also enabled the determination of the structural requirements for interactions with the active site of PI4KIIIbeta, demonstrating the importance of both acceptor and donor hydrogen bonding groups for forming interactions with binding site residues Val598 and Lys549. Twit Text FOAVip Novel phosphatidylinositol 4-kinases III beta (PI4KIIIbeta) inhibitors discovered by virtual screening using free energy models ????J Comput Aided Mol Des http://www.kidney.de/pget.php?&tw=1&pmid=32601839 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32601839 #FOAvip English Wikipedia <ref>{{Cite pmid|32601839}}</ref> Novel phosphatidylinositol 4-kinases III beta (PI4KIIIbeta) inhibitors discovered by virtual screening using free energy models #MMPMID32601839 Colodette NM; Franco LS; Maia RC; Fokoue HH; Sant'Anna CMR; Barreiro EJ J Comput Aided Mol Des 2020[Oct]; 34 (10): 1091-1103 PMID32601839show ga Herein, the LASSBio Chemical Library is presented as a valuable source of compounds for screening to identify hits suitable for subsequent hit-to-lead optimization stages. A feature of the LASSBio Chemical Library worth highlighting is the fact that it is a smart library designed by medicinal chemists with pharmacological activity as the main priority. The great majority of the compounds part of this library have shown in vivo activity in animal models, which is an indication that they possess overall favorable bioavailability properties and, hence, adequate pharmacokinetic profiles. This, in turn, is supported by the fact that approximately 85% of the compounds are compliant with Lipinski's rule of five and ca. 95% are compliant with Veber's rules, two important guidelines for oral bioavailability. In this work it is presented a virtual screening methodology combining a pharmacophore-based model and an empirical Gibbs free energy-based model for the ligand-protein interaction to explore the LASSBio Chemical Library as a source of new hits for the inhibition of the phosphatidylinositol 4-kinase IIIbeta (PI4KIIIbeta) enzyme, which is related to the development of viral infections (including enteroviruses, SARS coronavirus, and hepatitis C virus), cancers and neurological diseases. The approach resulted in the identification of two hits, LASSBio-1799 (7) and LASSBio-1814 (10), which inhibited the target enzyme with IC(50) values of 3.66 muM and IC(50) and 6.09 muM, respectively. This study also enabled the determination of the structural requirements for interactions with the active site of PI4KIIIbeta, demonstrating the importance of both acceptor and donor hydrogen bonding groups for forming interactions with binding site residues Val598 and Lys549. |Binding Sites[MESH] |Catalytic Domain[MESH] |Drug Evaluation, Preclinical/*methods[MESH] |Enzyme Inhibitors/*chemistry/*pharmacology[MESH] |Hydrogen Bonding[MESH] |Ligands[MESH] |Models, Molecular[MESH] |Phosphotransferases (Alcohol Group Acceptor)/*antagonists & inhibitors/chemistry/*metabolism[MESH]Novel phosphatidylinositol 4-kinases III beta (PI4KIIIbeta) inhibitors(epmc).pdf DeepDyve Pubget Overpricing