Results 21 to 30 of about 76,557 (220)

A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin

Molecules, 2019
The [3 + 2] cycloaddition (32CA) reaction of an α-santonin derivative, which has an exocyclic C⁻C double bond, with p-bromophenyl nitrile oxide yielding only one spiroisoxazoline, has been studied within the molecular electron density theory ...
Luis R. Domingo, Mar Ríos-Gutiérrez, Nivedita Acharjee   +2 more
doaj   +1 more source

A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds

Tetrahedron Chem
The hydrogen bond (HB) catalysed Diels-Alder (DA) reactions of acrolein with cyclopentadiene have been investigated within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) computational level.
Luis R. Domingo, Patricia Pérez, Mar Ríos-Gutiérrez, M. José Aurell   +3 more
doaj   +1 more source

Reciprocal control of viral infection and phosphoinositide dynamics

FEBS Letters, EarlyView.
Phosphoinositides, although scarce, regulate key cellular processes, including membrane dynamics and signaling. Viruses exploit these lipids to support their entry, replication, assembly, and egress. The central role of phosphoinositides in infection highlights phosphoinositide metabolism as a promising antiviral target.
Marie Déborah Bancilhon, Bruno Mesmin
wiley   +1 more source

Performance enhancement of microbial fuel cells through g-C₃N₄-embedded biochar anodes

Environmental Science and Sustainable Development
Global demand for sustainable energy technologies capable of simultaneously generating electricity and treating wastewater has intensified interest in microbial fuel cells (MFCs).
Tsuyoshi Araoa, Trang Nakamoto, Kozo Taguchi   +2 more
doaj   +1 more source

Disordered but rhythmic—the role of intrinsic protein disorder in eukaryotic circadian timing

FEBS Letters, EarlyView.
Unstructured domains known as intrinsically disordered regions (IDRs) are present in nearly every part of the eukaryotic core circadian oscillator. IDRs enable many diverse inter‐ and intramolecular interactions that support clock function. IDR conformations are highly tunable by post‐translational modifications and environmental conditions, which ...
Emery T. Usher, Jacqueline F. Pelham
wiley   +1 more source

π-Extended Boron Difluoride [NՈNBF₂] Complex, Crystal Structure, Liquid NMR, Spectral, XRD/HSA Interactions: A DFT and TD-DFT Study

Crystals, 2021
The novel tetrahedral 10-(4-carboxyphenyl)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-di-pyrrolo[1,2-c:2’,1’-f][1,3,2]diazaborinin-4-ium-5-uide [NՈNBF2] BODIPY complex was prepared in a very good yield and via one-pot synthesis. The desired [NՈNBF2]
Abdulrahman A. Alsimaree, Nawaf. I. Alsenani, Omar Mutlaq Alatawi, Abeer A. AlObaid, Julian Gary Knight, Mouslim Messali, Abdelkader Zarrouk, Ismail Warad   +7 more
doaj   +1 more source

On the question of the correlation between kinetic Dimroth parameters and global electron density transfer in [4+2]-π-electron cycloaddition reactions

Current Chemistry Letters
The correlation between coefficients from Dimroth equations and descriptors of global electron density transfer was explored based on the data available in the recent literature. We established that the obtained results should be very usable for the interpretation of the organic reactivity and molecular mechanisms.
Karolina Kula, Agnieszka Łapczuk, Przemysław Woliński, Mikołaj Sadowski   +3 more
openaire   +1 more source

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source

Unveiling the Role of the Lewis Acids in the Acceleration of Alder-Ene Reactions: A Molecular Electron Density Theory Study

Molecules
The electronic effects of Lewis acids (LAs) in reducing the activation energies of Alder-ene (AE) reactions have been studied within the Molecular Electron Density Theory (MEDT). To this end, the AE reactions of 2-methylbutadiene (2MBD) with formaldehyde
Luis R. Domingo, Patricia Pérez
doaj   +1 more source

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Heliyon, 2019
The present work reports the application of density functional theory (DFT) at B3LYP with various basis sets which provide the relationship between the structural and spectral properties of 4-ethoxy-2, 3-difluoro benzamide (4EDFB). A Complete vibrational
V. Vidhya, A. Austine, M. Arivazhagan
doaj   +1 more source