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   Articles with "regioselectivity" as a keyword



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Controlling the Regioselectivity of Baeyer–Villiger Monooxygenases by Mutation of Active‐Site Residues

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recommendations! Published in 2017 at "ChemBioChem"

DOI: 10.1002/cbic.201700223

Abstract: Baeyer–Villiger monooxygenase (BVMO)‐mediated regiodivergent conversions of asymmetric ketones can lead to the formation of “normal” or “abnormal” lactones. In a previous study, we were able to change the regioselectivity of a BVMO by mutation of… read more here.

Keywords: site residues; mutation active; baeyer villiger; regioselectivity ... See more keywords
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Palladium‐Catalyzed Isomerization/(Cyclo)carbonylation of Pentenamides: a Mechanistic Study of the Chemo‐ and Regioselectivity

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recommendations! Published in 2017 at "ChemCatChem"

DOI: 10.1002/cctc.201700345

Abstract: A new isomerizing ring‐closing amidocarbonylation reaction is reported using Pd catalysis with bulky diphosphane ligands. From terminal as well as internal pentenamide isomers (PAs), cyclic imides were obtained in good yield (92 %) with cationic Pd… read more here.

Keywords: isomerization cyclo; regioselectivity; study; isomerization ... See more keywords

Switching of Regioselectivity in a Perfluorohexyl Iodide Mediated Synthesis of Phenylimidazo[1,2‐a]pyridines

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recommendations! Published in 2017 at "European Journal of Organic Chemistry"

DOI: 10.1002/ejoc.201601586

Abstract: An array of 3-phenylimidazo[1,2-a]pyridines has been synthesized via perfluorohexyl iodide-mediated coupling of 2-aminopyridines and phenylacetylenes. In-situ iodination of the terminal alkyne by perfluorohexyl iodide reverses the polarity by generating a transient electrophilic iodoalkyne, altering the… read more here.

Keywords: perfluorohexyl; phenylimidazo pyridines; regioselectivity; iodide mediated ... See more keywords
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Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu2AAC reaction) using the topologies of ∇2ρ (r) and ∇∇2ρ (r)

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recommendations! Published in 2017 at "Journal of Molecular Modeling"

DOI: 10.1007/s00894-017-3500-z

Abstract: The regioselectivity of the dinuclear-Cu(I)-catalyzed version of the Huisgen reaction, abbreviated in this paper to Cu2AAC, was analyzed using quantum topological methods in order to study how the electronic charge distribution evolved along different reaction… read more here.

Keywords: regioselectivity; exploring regioselectivity; copper; cycloaddition azides ... See more keywords
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Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT

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recommendations! Published in 2020 at "Journal of Molecular Modeling"

DOI: 10.1007/s00894-020-04522-1

Abstract: Chromanes with high bioactivity play an important role in nature, and cyclization reactions of cyclopropanes with sulfonium ylides to form chromane skeletons have attracted great attention of scientists. The mechanism as well as origins of… read more here.

Keywords: ring opening; regioselectivity; cyclization; opening cyclization ... See more keywords
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Mechanistic Origins of Regioselectivity in Cobalt-Catalyzed C(sp2)-H Borylation of Benzoate Esters and Arylboronate Esters.

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recommendations! Published in 2021 at "Chem"

DOI: 10.1016/j.chempr.2020.11.017

Abstract: Synthetic and mechanistic investigations into the C(sp2)-H borylation of various electronically diverse arenes catalyzed by bis(phosphine)pyridine (iPrPNP) cobalt complexes are reported. Borylation of various benzoate esters and arylboronate esters gave remarkably high selectivities for the… read more here.

Keywords: borylation; regioselectivity; sp2 borylation; benzoate esters ... See more keywords

Unexpected regioselectivity in the photocyclization of a chiral 2,3-bisbenzylidenesuccinate, leading to a podophyllotoxin related cyclolignan

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recommendations! Published in 2018 at "Journal of Photochemistry and Photobiology A: Chemistry"

DOI: 10.1016/j.jphotochem.2018.06.023

Abstract: Abstract The Stobbe condensation between 3′,4′,5′-trimethoxyacetophenone and a benzylidenesuccinate derived from piperonal gave the Z,E-2,3-bisbenzylidenesuccinate as the only product. Such regioselectivity was explained by considering the Newman’s projections of the transition states of this reaction.… read more here.

Keywords: regioselectivity photocyclization; photocyclization chiral; regioselectivity; cyclolignan ... See more keywords
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Computational study on C1- versus C3-regioselectivity in Pd(II)-catalyzed olefination/dearomatization of 2-naphthyl ureas

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recommendations! Published in 2019 at "Molecular Catalysis"

DOI: 10.1016/j.mcat.2019.110540

Abstract: Abstract The regioselectivity in Pd(II)-catalyzed C H direct functionalization of C2-substituted naphthalenes has been a long-term issue in synthetic organic chemistry due to its existence of competitive reaction sites, including C1-, C3- and even C4-sites.… read more here.

Keywords: naphthyl ureas; dearomatization naphthyl; site; reaction ... See more keywords
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Molecular Basis for Metabolic Regioselectivity and Mechanism of Cytochrome P450s toward Carcinogenic 4-(Methylnitrosamino)-(3-pyridyl)-1-butanone (NNK).

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recommendations! Published in 2019 at "Chemical research in toxicology"

DOI: 10.1021/acs.chemrestox.9b00353

Abstract: As an abundantly present tobacco component, carcinogen 4-(methylnitrosamino)- 1-(3-pyridyl)-1-butanone (NNK) has also been detected in atmospheric particulate matter, suggesting the ineluctable exposure risk of this contaminant. NNK metabolic activation by cytochrome P450 enzymes (CYPs) is… read more here.

Keywords: mechanism; regioselectivity; pyridyl butanone; butanone nnk ... See more keywords

Thebaine is Selectively Demethylated by Thebaine 6-O-Demethylase and Codeine-3-O-demethylase at Distinct Binding Sites: A Computational Study.

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recommendations! Published in 2021 at "Inorganic chemistry"

DOI: 10.1021/acs.inorgchem.1c00468

Abstract: Two homologous 2-oxoglutarate-dependent (ODD) nonheme enzymes thebaine 6-O-demethylase (T6ODM) and codeine-3-O-demethylase (CODM), are involved in the morphine biosynthesis pathway from thebaine, catalyzing the O-demethylation reaction with precise regioselectivity at C6 and C3 positions of thebaine… read more here.

Keywords: regioselectivity; codeine demethylase; demethylase; thebaine demethylase ... See more keywords
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Predicting Regioselectivity of Cytosolic Sulfotransferase Metabolism for Drugs.

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recommendations! Published in 2023 at "Journal of chemical information and modeling"

DOI: 10.1021/acs.jcim.3c00275

Abstract: Cytosolic sulfotransferases (SULTs) are a family of enzymes responsible for the sulfation of small endogenous and exogenous compounds. SULTs contribute to the conjugation phase of metabolism and share substrates with the uridine 5'-diphospho-glucuronosyltransferase (UGT) family… read more here.

Keywords: metabolism; regioselectivity; sulfotransferase metabolism; cytosolic sulfotransferase ... See more keywords