Results 21 to 30 of about 5,534,558 (317)

Discovery of Novel Coumarin-Schiff Base Hybrids as Potential Acetylcholinesterase Inhibitors: Design, Synthesis, Enzyme Inhibition, and Computational Studies

Pharmaceuticals, 2023
To discover anti-acetylcholinesterase agents for the treatment of Alzheimer’s disease (AD), a series of novel Schiff base-coumarin hybrids was rationally designed, synthesized successfully, and structurally characterized using Fourier transform infrared (
Aso Hameed Hasan, Faruq Azeez Abdulrahman, Ahmad J. Obaidullah, Hadil Faris Alotaibi, Mohammed M. Alanazi, Mahmoud A. Noamaan, Sankaranarayanan Murugesan, Syazwani Itri Amran, Ajmal R. Bhat, Joazaizulfazli Jamalis   +9 more
doaj   +1 more source

Understanding the Interaction of glycine amino acid with graphene: An Alternative Theoretical Approach Based on Density Functional Theory [PDF]

Journal of Chemistry Letters, 2020
The present work utilizes density functional theory (DFT) calculations to investigate the interaction of glycine amino acid with graphene. Quantum chemical calculations by DFT provide detailed geometrical parameters, electronic properties and the ...
maedeh kamel, kamal Mohammadifard
doaj   +1 more source

A Molecular-Wide and Electron Density-Based Approach in Exploring Chemical Reactivity and Explicit Dimethyl Sulfoxide (DMSO) Solvent Molecule Effects in the Proline Catalyzed Aldol Reaction

Molecules, 2022
Modelling of the proline (1) catalyzed aldol reaction (with acetone 2) in the presence of an explicit molecule of dimethyl sulfoxide (DMSO) (3) has showed that 3 is a major player in the aldol reaction as it plays a double role.
Ignacy Cukrowski, George Dhimba, Darren L. Riley   +2 more
doaj   +1 more source

Characteristics of Volatile Organic Compounds in the Pearl River Delta Region, China: Chemical Reactivity, Source, and Emission Regions

Atmosphere, 2021
Volatile organic compounds (VOCs) are important precursors of photochemical ozone and secondary organic aerosol (SOA). Here, hourly variations of ambient VOCs were monitored with an online system at an urban site (Panyu, PY) in the Pearl River Delta ...
Weiqiang Yang, Qingqing Yu, Chenglei Pei, Chenghao Liao, Jianjun Liu, Jinpu Zhang, Yanli Zhang, Xiaonuan Qiu, Tao Zhang, Yongbo Zhang, Xinming Wang   +10 more
doaj   +1 more source

Exploring the Chemical Reactivity, Molecular Docking, Molecular Dynamic Simulation and ADMET Properties of a Tetrahydrothienopyridine Derivative Using Computational Methods

Crystals, 2023
This study investigates the crystal structure, physicochemical properties, and pharmacokinetic profile of Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (EAMT) as a potential therapeutic agent.
Ahmed H. Bakheit, Mohamed W. Attwa, Adnan A. Kadi, Hazem A. Ghabbour, Hamad M. Alkahtani   +4 more
doaj   +1 more source

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity [PDF]

, 2016
Indexación: Web of ScienceTheoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity.
Domingo, Luis R., Pérez, Patricia, Ríos-Gutiérrez, Mar   +2 more
core   +2 more sources

CHEMICAL REACTIVITY OF ALUMAZENE

Phosphorus, Sulfur, and Silicon and the Related Elements, 2004
AbstractFor Abstract see ChemInform Abstract in Full Text.
Pinkas, J., Lobl, J., Roesky, H. W.
openaire   +2 more sources

Reactivity of Waterlogged Archeological Elm Wood with Organosilicon Compounds Applied as Wood Consolidants: 2D ¹H–¹³C Solution-State NMR Studies

Molecules, 2022
Some organosilicon compounds, including alkoxysilanes and siloxanes, proved effective in stabilizing the dimensions of waterlogged archaeological wood during drying, which is essential in the conservation process of ancient artifacts.
Magdalena Broda, Daniel J. Yelle
doaj   +1 more source

Partition theory: A very simple illustration [PDF]

, 2007
We illustrate the main features of a recently proposed method based on ensemble density functional theory to divide rigorously a complex molecular system into its parts [M.H. Cohen and A. Wasserman, J. Phys. Chem. A 111, 2229 (2007)].
Burke, Kieron, Cohen, Morrel H., Wasserman, Adam   +2 more
core   +1 more source

DFT study and microbiology of some coumarin-based compounds containing a chalcone moiety [PDF]

Journal of the Serbian Chemical Society, 2014
In the present investigation, a series of coumarin-based compounds containing a chalcone moiety were studied for their in vitro and in silico properties.
Špirtović-Halilović Selma, Salihović Mirsada, Džudžević-Čančar Hurija, Trifunović Snežana, Roca Sunčica, Softić Dženita, Završnik Davorka   +6 more
doaj   +1 more source