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10.1002/cplu.202000770 http://scihub22266oqcxt.onion/10.1002/cplu.202000770 33540487!8014820!33540487     free     free     free Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 231.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 265.2 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Chempluschem 2021 ; 86 (7): 972-981 Nephropedia Template TP {{tp|p=33540487|t=2021. An Androsterone-H(2) @C(60) hybrid: Synthesis, Properties and Molecular Docking Simulations with SARS-Cov-2 |pdf=|usr=}}{{33540487}} gab.com Text An Androsterone-H(2) @C(60) hybrid: Synthesis, Properties and Molecular Docking Simulations with SARS-Cov-2 JO: Chempluschem http://www.kidney.de/pget.php?&tw=1&pmid=33540487 #FOAvip We report the synthesis and characterization of a fullerene-steroid hybrid that contains H(2) @C(60) and a dehydroepiandrosterone moiety synthesized by a cyclopropanation reaction with 76 % yield. Theoretical calculations at the DFT-D3(BJ)/PBE 6-311G(d,p) level predict the most stable conformation and that the saturation of a double bond is the main factor causing the upfield shielding of the signal appearing at -3.13 ppm, which corresponds to the H(2) located inside the fullerene cage. Relevant stereoelectronic parameters were also investigated and reinforce the idea that electronic interactions must be considered to develop studies on chemical-biological interactions. A molecular docking simulation predicted that the binding energy values for the protease-hybrid complexes were -9.9 kcal/mol and -13.5 kcal/mol for PL(pro) and 3CL(pro) respectively, indicating the potential use of the synthesized steroid-H(2) @C(60) as anti-SARS-Cov-2 agent. Twit Text FOAVip An Androsterone-H(2) @C(60) hybrid: Synthesis, Properties and Molecular Docking Simulations with SARS-Cov-2 ????Chempluschem http://www.kidney.de/pget.php?&tw=1&pmid=33540487 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=33540487 #FOAvip English Wikipedia <ref>{{Cite pmid|33540487}}</ref> An Androsterone-H(2) @C(60) hybrid: Synthesis, Properties and Molecular Docking Simulations with SARS-Cov-2 #MMPMID33540487 Suarez M; Makowski K; Lemos R; Almagro L; Rodriguez H; Herranz MA; Molero D; Ortiz O; Maroto E; Albericio F; Murata Y; Martin N Chempluschem 2021[Jul]; 86 (7): 972-981 PMID33540487show ga We report the synthesis and characterization of a fullerene-steroid hybrid that contains H(2) @C(60) and a dehydroepiandrosterone moiety synthesized by a cyclopropanation reaction with 76 % yield. Theoretical calculations at the DFT-D3(BJ)/PBE 6-311G(d,p) level predict the most stable conformation and that the saturation of a double bond is the main factor causing the upfield shielding of the signal appearing at -3.13 ppm, which corresponds to the H(2) located inside the fullerene cage. Relevant stereoelectronic parameters were also investigated and reinforce the idea that electronic interactions must be considered to develop studies on chemical-biological interactions. A molecular docking simulation predicted that the binding energy values for the protease-hybrid complexes were -9.9 kcal/mol and -13.5 kcal/mol for PL(pro) and 3CL(pro) respectively, indicating the potential use of the synthesized steroid-H(2) @C(60) as anti-SARS-Cov-2 agent. |*Molecular Docking Simulation[MESH] |Androsterone/*chemistry[MESH] |Antiviral Agents/*chemistry/metabolism[MESH] |Binding Sites[MESH] |COVID-19/pathology/virology[MESH] |Coronavirus 3C Proteases/chemistry/metabolism[MESH] |Coronavirus Papain-Like Proteases/chemistry/metabolism[MESH] |Density Functional Theory[MESH] |Fullerenes/*chemistry[MESH] |Humans[MESH] |Protein Binding[MESH] |SARS-CoV-2/isolation & purification/*metabolism[MESH] |Static Electricity[MESH]An Androsterone-H(2) @C(60) hybrid: Synthesis, Properties and Molecula(epmc).pdf DeepDyve Pubget Overpricing