Results 1 to 10 of about 1,166 (192)

Experimental and MEDT Study of Sydnone–Alkyne Cycloaddition-Based Synthesis of 1,4-Disubstituted Pyrazoles and in Silico Investigation of Their Binding to HCV and HIV Proteins [PDF]

Molecules
Six 1,4-disubstituted pyrazoles linked to a benzenesulfonamide and a benzodioxane unit have been synthesized through a copper(I)-catalyzed formal [3+2] cycloaddition (32CA) reaction of alkynes with 3-arylsydnones.
Ahmed Fatimi, Luis R. Domingo, Valérie Thiéry   +2 more
exaly   +4 more sources

Utilizing MEDT analysis of [3 + 2] cycloaddition reaction: x-ray crystallography of spirooxindole linked with thiophene/furan heterocycles and triazole framework [PDF]

BMC Chemistry
Hybridization of spirooxindole with different pharmacophores such as triazole and heterocycle such as thiophene and furan moiety was achieved by the [3 + 2] cycloaddition (32CA) reaction approach. Structural investigations of the compounds 4a and 4b were
Abdulmajeed Abdullah Alayyaf, M. Ali, Moayad Abdullah Alwehaibi, Muhanna K. Al-Muhanna, Saied M. Soliman, Mar Ríos-Gutiérrez, Matti Haukka, Assem Barakat   +7 more
doaj   +5 more sources

A cross-sectional survey on depersonalization/derealization and meditation-induced alterations of the self [PDF]

Scientific Reports
Depersonalization/derealization (DPDR) involves feeling detached from one’s body, thoughts, or emotions and is often triggered by trauma, stress, mental health issues, or drug use, typically causing high distress. Similar experiences are also reported in
Erola Pons, Julieta Galante, Nicholas T. Van Dam, Axel Lindner   +3 more
doaj   +2 more sources

Novel multi-task learning for Alzheimer’s stage classification using hippocampal MRI segmentation, feature fusion, and nomogram modeling [PDF]

European Journal of Medical Research
Objective To develop and validate a comprehensive and interpretable framework for multi-class classification of Alzheimer’s disease (AD) progression stages based on hippocampal MRI, integrating radiomic, deep, and clinical features. Materials and methods
Wenqi Hu, Qiaohui Du, Lisi Wei, Dawei Wang, Guang Zhang   +4 more
doaj   +2 more sources

Synthesis and Characterization of New Spirooxindoles Including Triazole and Benzimidazole Pharmacophores via [3+2] Cycloaddition Reaction: An MEDT Study of the Mechanism and Selectivity

Molecules, 2023
A new series of spirooxindoles based on benzimidazole, triazole, and isatin moieties were synthesized via a [3+2] cycloaddition reaction protocol in one step. The single X-ray crystal structure of the intermediate triazole-benzimidazole 4 was solved. The
Mar Ríos-Gutiérrez, Abdullah Mohammed Al-Majid, Mezna Saleh Altowyan   +2 more
exaly   +3 more sources

Intramolecular Versus Intermolecular Diels–Alder Reactions: Insights from Molecular Electron Density Theory [PDF]

Molecules
The intramolecular Diels–Alder (IMDA) reactions of four substituted deca-1,3,9-trienes and one N-methyleneocta-5,7-dien-1-aminium with different electrophilic/nucleophilic activations have been studied within the Molecular Electron Density Theory (MEDT ...
Luis R. Domingo, Patricia Pérez
doaj   +2 more sources

Computational study of regio- and stereoselectivity in aza-diene cycloadditions with ethyl vinyl ether and methyl acrylate as ethylene derivatives [PDF]

RSC Advances
Within the context of Molecular Electronic Density Theory (MEDT), this study investigates the hetero-Diels–Alder (HDA) reaction among aza-diene 1 and ethyl vinyl ether 2a (reaction 1) and methyl acrylate 2b (reaction 2) applying Density Functional Theory
Mohamed Chellegui, Lakhdar Benhamed, Mohamed H. Mohamed, Ali Ben Ahmed   +3 more
doaj   +2 more sources

Computational study of the mechanism and selectivity of [3 + 2] cycloaddition reactions between nitrone and carbodiimide leading to the formation of anticancer 1,2,4-oxadiazolidine compounds from a MEDT perspective [PDF]

Scientific Reports
This study explores the reactivity and pharmaceutical potential of a novel anticancer compound, 1,2,4-oxadiazolidine, synthesized through the [3 + 2] cycloaddition (32CA) reaction between nitrone (1a) and carbodiimide (2a).
Moulay Driss Mellaoui, Mohamed Moussaoui, Soukayna Baammi, Aaziz Jmiai, Rachid Benhida, Souad El Issami , Hanane Zejli, Rachid Daoud   +7 more
doaj   +2 more sources

Unveiling the regioselective synthesis of antiviral 5-isoxazol-5-yl-2´-deoxyuridines from the perspective of a molecular electron density theory [PDF]

Journal of the Serbian Chemical Society, 2022
The regioselective synthesis of a potent antiviral sugar nucleoside isoxazole analogue in the [3+2] cycloaddition (32CA) reaction of acetonitrile- -N-oxide (ANO) and acetyl-protected 5-ethynyl-2’-deoxyuridine (EDU) has been studied at the MPWB1K/6-311G(d,
Acharjee Nivedita, Mohammad-Salim Haydar A., Chakraborty Mrinmoy   +2 more
doaj   +1 more source

Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory [PDF]

Journal of the Serbian Chemical Society, 2020
[3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenylnitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative.
Acharjee Nivedita
doaj   +1 more source