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10.1016/j.molstruc.2021.131166 http://scihub22266oqcxt.onion/10.1016/j.molstruc.2021.131166 34316082!8296864!34316082     free     free     free Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       J+Mol+Struct 2021 ; 1246 (ä): 131166 Nephropedia Template TP {{tp|p=34316082|t=2021. The iron(III) and nickel(II) complexes with tetradentate thiosemicarbazones Synthesis, experimental, theoretical characterization, and antiviral effect against SARS-CoV-2 |pdf=|usr=}}{{34316082}} gab.com Text The iron(III) and nickel(II) complexes with tetradentate thiosemicarbazones Synthesis, experimental, theoretical characterization, and antiviral effect against SARS-CoV-2 JO: J Mol Struct http://www.kidney.de/pget.php?&tw=1&pmid=34316082 #FOAvip The discovery of new inhibitors that can be used in the treatment of viral diseases, including Covid-19, is an area open to research, and there is a need for innovative compounds with increased efficiency that provide inhibition by suppressing enzyme, and receptor mechanisms. The iron(III) and nickel(II) complexes were synthesized by template condensation of 4-methoxy-salicylaldehyde with S-methylthiosemicarbazone derivatives of 1,1,1-trifluoroacetylacetone (for Fe1) and methylacetoacetate (for Ni1). The complex structures having N(2)O(2)-chelating thiosemicarbazidato ligand were identified by analytical, spectroscopic, and X-ray crystallography results. Coordination environment of iron(III) center in complex Fe1 has a distorted square pyramidal geometry consisting of the N(2)O(2) donor set and a chlorine atom, while that of Ni1 is square plane with the set. Inhibitory effect of Fe1 compound against SARS-CoV-2 virus specific 3C-like protease enzyme was investigated experimentally. It was determined that the highest inhibition concentration of Fe1 was 100 muM. Percent inhibition activity at this concentration was on average 30.62 +/- 3.809%. Binding of both compounds to the 3C-like protease enzyme specific to the SARS-CoV-2 virus was analyzed using docking calculations. As a result of the docking calculation of Fe1, it has been observed that the compound has a binding energy of -7.4 kcal / mol to 3CL-like protease. It has been observed that the protein amino acids GLY143, THR26, and ASN142 contribute to the high binding affinity of the Fe1. The experimental and theoretical results obtained for the two complexes support each other. Twit Text FOAVip The iron(III) and nickel(II) complexes with tetradentate thiosemicarbazones Synthesis, experimental, theoretical characterization, and antiviral effect against SARS-CoV-2 ????J Mol Struct http://www.kidney.de/pget.php?&tw=1&pmid=34316082 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=34316082 #FOAvip English Wikipedia <ref>{{Cite pmid|34316082}}</ref> The iron(III) and nickel(II) complexes with tetradentate thiosemicarbazones Synthesis, experimental, theoretical characterization, and antiviral effect against SARS-CoV-2 #MMPMID34316082 Atasever Arslan B; Kaya B; Sahin O; Baday S; Saylan CC; Ulkuseven B J Mol Struct 2021[Dec]; 1246 (ä): 131166 PMID34316082show ga The discovery of new inhibitors that can be used in the treatment of viral diseases, including Covid-19, is an area open to research, and there is a need for innovative compounds with increased efficiency that provide inhibition by suppressing enzyme, and receptor mechanisms. The iron(III) and nickel(II) complexes were synthesized by template condensation of 4-methoxy-salicylaldehyde with S-methylthiosemicarbazone derivatives of 1,1,1-trifluoroacetylacetone (for Fe1) and methylacetoacetate (for Ni1). The complex structures having N(2)O(2)-chelating thiosemicarbazidato ligand were identified by analytical, spectroscopic, and X-ray crystallography results. Coordination environment of iron(III) center in complex Fe1 has a distorted square pyramidal geometry consisting of the N(2)O(2) donor set and a chlorine atom, while that of Ni1 is square plane with the set. Inhibitory effect of Fe1 compound against SARS-CoV-2 virus specific 3C-like protease enzyme was investigated experimentally. It was determined that the highest inhibition concentration of Fe1 was 100 muM. Percent inhibition activity at this concentration was on average 30.62 +/- 3.809%. Binding of both compounds to the 3C-like protease enzyme specific to the SARS-CoV-2 virus was analyzed using docking calculations. As a result of the docking calculation of Fe1, it has been observed that the compound has a binding energy of -7.4 kcal / mol to 3CL-like protease. It has been observed that the protein amino acids GLY143, THR26, and ASN142 contribute to the high binding affinity of the Fe1. The experimental and theoretical results obtained for the two complexes support each other. äThe iron(III) and nickel(II) complexes with tetradentate thiosemicarba(epmc).pdf DeepDyve Pubget Overpricing