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- Busa, Asanda V., et al.
(författare)
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New copper(II) salicylaldimine derivatives for mild oxidation of cyclohexane
- 2018
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Ingår i: Journal of Chemical Sciences. - : Springer Science and Business Media LLC. - 0974-3626 .- 0973-7103. ; 130:6
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Tidskriftsartikel (refereegranskat)abstract
- Abstract: Two new salicylaldiminato-copper(II) complexes, [Cu(L1)2] (1) and [Cu(L2)2] (2) (where HL1= 4 -tert-Butyl-2-[(thiophen-2-ylmethylimino)-methyl]-phenol and HL2= 2 , 4 -Di-tert-butyl-6-[(thiophen-2-ylmethylimino)-methyl]-phenol), endowed with a pendant thiophenyl moiety, were synthesized and characterized using standard spectroscopic techniques (FT-IR, UV-Vis, MS) and elemental analysis. Complexes 1 and 2 were unequivocally characterized by single crystal X-ray crystallography, which confirmed bidentate bis-chelation of the deprotonated -L1 and -L2 ligands to the copper (II) centres via the phenoxo and imine atoms forming square planar complexes. The copper(II)-hydroperoxo derivatives of 1 and 2 ([(L1)2CuII-OOH] (3) and [(L2)2CuII-OOH] (4)) were also synthesized and the formation of the active intermediate in solution studied. Complexes 1 and 2 were tested as catalyst precursors in cyclohexane oxidation under mild reaction conditions using hydrogen peroxide (H 2O 2) as a terminal oxidant, and were found to catalyse oxidation of the substrate with yields comparable to similar mononuclear and even multinuclear copper complexes. Graphical Abstract: Synopsis Synthesis, characterisation, and molecular structure of salicylaldiminato-copper(II) complexes, and their catalytic evaluation in the oxidation of cyclohexane employing hydrogen peroxide as a terminal oxidant have been studied. The complexes catalysed conversion of cyclohexane with appreciable yields. [Figure not available: see fulltext.].
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| 2. |
- Jamir, Esther, et al.
(författare)
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Applying polypharmacology approach for drug repurposing for SARS-CoV2
- 2022
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Ingår i: Journal of Chemical Sciences. - : Springer Nature. - 0974-3626 .- 0973-7103. ; 134:2
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Tidskriftsartikel (refereegranskat)abstract
- Exploring the new therapeutic indications of known drugs for treating COVID-19, popularly known as drug repurposing, is emerging as a pragmatic approach especially owing to the mounting pressure to control the pandemic. Targeting multiple targets with a single drug by employing drug repurposing known as the polypharmacology approach may be an optimised strategy for the development of effective therapeutics. In this study, virtual screening has been carried out on seven popular SARS-CoV-2 targets (3CL(pro), PLpro, RdRp (NSP12), NSP13, NSP14, NSP15, and NSP16). A total of 4015 approved drugs were screened against these targets. Four drugs namely venetoclax, tirilazad, acetyldigitoxin, and ledipasvir have been selected based on the docking score, ability to interact with four or more targets and having a reasonably good number of interactions with key residues in the targets. The MD simulations and MM-PBSA studies showed reasonable stability of protein-drug complexes and sustainability of key interactions between the drugs with their respective targets throughout the course of MD simulations. The identified four drug molecules were also compared with the known drugs namely elbasvir and nafamostat. While the study has provided a detailed account of the chosen protein-drug complexes, it has explored the nature of seven important targets of SARS-CoV-2 by evaluating the protein-drug complexation process in great detail.
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