Unlocking the Anticancer potential of 6-propargyloxyaurone against AGS cancer cell line: Design, Synthesis, SAR, DFT, Hirshfeld Surface and Molecular Docking Analysis DOI
Suresh Kumar,

Poonam Bishnoi,

Gourav Kumar

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 141213 - 141213

Published: Dec. 1, 2024

Language: Английский

Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental Validation DOI Creative Commons

Hebat‐Allah S. Tohamy

Gels, Journal Year: 2024, Volume and Issue: 10(11), P. 686 - 686

Published: Oct. 24, 2024

Carboxymethyl cellulose (CMC) was prepared from sugarcane bagasse (SB) in minutes using a novel microwave method. Additionally, nitrogen-doped carbon dots (N-CDs) were synthesized SB the same technique. These materials crosslinked with CaCl

Language: Английский

Citations

7
Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study DOI Open Access
Maria Assunta Chiacchio, Agata Campisi, Daniela Iannazzo

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(8), P. 4159 - 4159

Published: April 9, 2024

Schiff bases (SBs) are important ligands in coordination chemistry due to their unique structural properties. Their ability form complexes with metal ions has been exploited for the environmental detection of emerging water contaminants. In this work, we evaluated complexation three newly proposed SBs, 1-3, by complete conformational analysis, using a combination Molecular Dynamics and Density Functional Theory studies, understand coordinate toxic heavy (HMs) ions. From study, it emerges that all present geometries make them suitable complex HMs through N-imino moieties or, case 3, support oxygen atoms ethylene diether chain. particular, ligand shows most promising behavior, particularly Pb2+.

Language: Английский

Citations

4
Computational exploration of the chemical impact of cobalt group transition metals (TM: Co, Rh, Ir) on surface-tailored silicon carbide nanotubes (TM@SiCNTs) for trichloromethane gas adsorption DOI
Obinna C. Godfrey,

Yohanna J. Waliya,

Emmanuel K. Aidoo

et al.

Journal of Nanoparticle Research, Journal Year: 2025, Volume and Issue: 27(1)

Published: Jan. 1, 2025

Language: Английский

Citations

0
Investigating the mechanism of formation of nitro-substituted nicotine analogue via the [3 + 2] cycloaddition reaction of (E)-substituted nitroethene derivatives and (Z)-C-(3-pyridyl)-N-aryl-nitrones: a density functional theory (DFT) study DOI
Oscar Adjei Boadi Appiah, Evans Adei, Richard Tia

et al.

Reaction Kinetics Mechanisms and Catalysis, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 22, 2025

Language: Английский

Citations

0
Synthesis, Characterization, Molecular Docking, and Computational Study of novel Spirothiazolidinone Compounds DOI
Mohammed G. Mukhlif,

Omar J. Mahdi,

Mustafa J. Bichan

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141517 - 141517

Published: Jan. 1, 2025

Language: Английский

Citations

0
Copper/ruthenium relay catalysis for stereodivergent construction of 1,4-nonadjacent stereocenters: mechanistic investigation using DFT calculations DOI
Congcong Huang,

Biyao Yang,

Keying Zhang

et al.

Organic Chemistry Frontiers, Journal Year: 2024, Volume and Issue: 11(15), P. 4231 - 4248

Published: Jan. 1, 2024

DFT calculations were used to explore the detailed reaction mechanism, and origins of stereodivergence, in Cu/Ru dual-catalyzed hydroalkylation racemic allylic alcohols ketimine esters.

Language: Английский

Citations

1
Computational Insights into the Regioselectivity of 1,3-Dipolar Cycloadditions inside Carbon Nanotubes DOI Creative Commons
Michele Tomasini, Tainah Dorina Marforio,

Matteo Calveresi

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: 128(36), P. 14961 - 14971

Published: Sept. 2, 2024

Nature's enzymes exhibit remarkable substrate specificity and catalytic efficiency by transforming substrates within confined active sites. To emulate this, various molecular containers, including zeolites, cyclodextrins, calix[n]arenes, cavitands, cucurbit[n]urils, metal–organic frameworks, covalent organic carbon nanotubes (CNTs), have been explored. Among these, CNTs are notable for their unique physical chemical properties, enabling them to control reactions through spatial confinement. This study investigates the effect of CNT encapsulation on metal-free 1,3-dipolar Huisgen cycloaddition between benzyl azide substituted alkynes. Experimental results showed that significantly enhance selectivity 1,4-triazole product. Computational studies using density functional theory further elucidate impact confinement reaction mechanisms regioselectivity. The findings reveal alters potential energy surfaces, favoring formation over 1,5-triazole, driven steric electronic factors. Additionally, comparative analyses highlight influence diameter activation energies product stability, particularly with decomposition analysis noncovalent interaction plots. research underscores as nanoscale reactors controlled synthesis, providing insights into design new systems advancing field selective transformations.

Language: Английский

Citations

1
In DFT We Trust: Exhaustive Exploration of 1,3‐Dipolar Cycloadditions Between Nitrones and Levoglucosenone Exposes a Curious Case of Conformational Dynamics DOI Open Access

Soledad Cicetti,

Ariel M. Sarotti, Rolando A. Spanevello

et al.

European Journal of Organic Chemistry, Journal Year: 2024, Volume and Issue: 27(31)

Published: Aug. 4, 2024

Abstract An experimental and computational study (including DFT calculations distortion/interaction analysis) was conducted to assess the effect of nitrone structure in outcome dipolar 1,3‐cycloadditions with levoglucosenone, a biomass derived chiral enone. While B3LYP/6‐31G* (the most popular method for modeling these reactions according our literature search) provides qualitatively good results, large outliers were found some systems versus data. exhaustive exploration other levels allowed us determine appropriate ones predict simultaneously reactivity selectivity. The systematically predicted high exo selectivity by majority led reconsider initial assignment reaction from piperidine, which resulted discovery an interesting case conformational dynamics.

Language: Английский

Citations

0
Interconversions of 1,3-dipolar cycloaddition products of azomethine ylides and ylidenemalononitriles DOI
С. В. Борисова, A. A. Meshcheryakova, V. V. Sorokin

et al.

Журнал Общей Химии, Journal Year: 2024, Volume and Issue: 94(4), P. 489 - 502

Published: Sept. 3, 2024

Language: Английский

Citations

0
Initial Examinations of the Diastereoselectivity and Chemoselectivity of Intramolecular Silyl Nitronate [3+2] Cycloadditions with Alkenyl/Alkynyl Nitroethers DOI Creative Commons

Kenneth L. Stevens,

Shik Ki Li,

E. D. KAUFMAN

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(24), P. 5816 - 5816

Published: Dec. 10, 2024

This study examined the chemoselectivity and diastereoselectivity of silyl nitronate alkenyn-nitroethers in Intramolecular Silyl Nitronate Cycloadditions (ISNCs) to produce isoxazole derivatives with interesting medicinal properties. These reactions resulted formation either dihydrofuro[3,4-c]isoxazolines/isoxazolidines and/or alkynyl moieties attached 2,5-dihydrofuryl carbonyls. also discerned diastereoselectivities resulting cyclic adducts compared them previous findings. The were investigated Spartan molecular modeling computations aid understanding any displayed chemo- stereoselectivity. [3+2]-cycloaddition demonstrated excellent complete chemospecificity. cycloadditions remarkable diastereospecificity that each diastereomer nitroethers only one four possible diastereomeric outcomes. stereochemistry major diastereomers did not agree previously published

Language: Английский

Citations

0