Unveiling the Stereoselectivity and Regioselectivity of the [3+2] Cycloaddition Reaction between N-methyl-C-4-methylphenyl-nitrone and 2-Propynamide from a MEDT Perspective [PDF]
International Journal of Molecular Sciences, 2023 [3+2] cycloaddition reactions play a crucial role in synthesizing complex organic molecules and have significant applications in drug discovery and materials science. In this study, the [3+2] cycloaddition (32CA) reactions of N-methyl-C-4-methyl phenyl-nitrone 1 and 2-propynamide 2, which have not been extensively studied before, were investigated ...
Sabir A. Mohammed Salih +3 more
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Frontiers in Aging Neuroscience, 2022 Neurodegenerative changes in the preclinical stage of Alzheimer’s disease (AD) have recently been the focus of attention because they may present a range of treatment opportunities.
Etsuko Imabayashi +12 more
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Enhancing Deep Learning-Based Subabdominal MR Image Segmentation During Rectal Cancer Treatment: Exploiting Multiscale Feature Pyramid Network and Bidirectional Cross-Attention Mechanism. [PDF]
Int J Biomed ImagingBackground: This study is aimed at solving the misalignment and semantic gap caused by multiple convolutional and pooling operations in U‐Net while segmenting subabdominal MR images during rectal cancer treatment. Methods: We propose a new approach for MR Image Segmentation based on a multiscale feature pyramid network and a bidirectional cross ...
Xiao Y, Yang X, Huang S, Guo L.
europepmc +2 more sources
RSC Advances, 2021 The different reactivity and selectivities of isomeric E/Z β-nitrostyrenes in polar zw-type [3+2] cycloaddition reactions is explained within MEDT.
Mar Ríos‐Gutiérrez +2 more
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Stroke: Vascular and Interventional Neurology, 2022 Background Endovascular thrombectomy (EVT) is an effective treatment for acute ischemic stroke attributable to the anterior circulation large‐vessel occlusion.
Gautam Adusumilli +10 more
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Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT study [PDF]
Journal of Molecular Graphics and Modellingaccepted in Journal of Molecular Graphics and ...
Amine Rafik +5 more
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Study of 1,3-Dipolar Cycloaddition Between 4-Acyl-1H-pyrrole-2,3-diones Fused at the [e]-Side with a Heterocyclic Moiety and Diphenylnitrone: A Comprehensive MEDT, Docking Approach and MD Simulation. [PDF]
MoleculesAmeur S +7 more
europepmc +3 more sources
Unveiling the Chemo‐ and Regioselectivity of the [3+2] Cycloaddition Reaction between 4‐Chlorobenzonitrile Oxide and β‐Aminocinnamonitrile with a MEDT Perspective** [PDF]
ChemistrySelect, 2021 Abstract A molecular electron density theory (MEDT) study for the [3+2] cycloaddition (32CA) reaction of 4‐chlorobenzonitrile oxide (CBNO) and β‐aminocinnamonitrile (ACN) has been performed at the MPWB1K/6‐311G(d,p) computational level. This 32CA reaction, characterised as the zwitterionic type (
Luís R. Domingo, Nivedita Acharjee
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Chemistry, 2021 The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6 ...
Luis R. Domingo +2 more
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Current Chemistry LettersThe Diels-Alder cycloaddition of cyclopentadienone derivative 3-methyl-5,6,7,8-tetrahydroazulen-1(4H)-one with a series of maleimide derivatives is studied using Molecular Electron Density Theory at the B3LYP/6-311++G(d,p) computational level. Conceptual Density Functional Theory analysis predicts low reaction polarity, which is confirmed by global ...
Abdeljabbar Jaddi +5 more
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