A5015196283- Computational Drug Discovery Methods
- Synthesis and biological activity
- Energetic Materials and Combustion
- Crystallography and molecular interactions
- Horticultural and Viticultural Research
- Spectroscopy and Chemometric Analyses
- Free Radicals and Antioxidants
- Estrogen and related hormone effects
- Spectroscopy and Quantum Chemical Studies
- Cholinesterase and Neurodegenerative Diseases
- Metal-Organic Frameworks: Synthesis and Applications
- Plant Physiology and Cultivation Studies
- Inorganic and Organometallic Chemistry
- Thermal and Kinetic Analysis
- Leaf Properties and Growth Measurement
- Synthesis and Catalytic Reactions
- Remote Sensing and LiDAR Applications
- NMR spectroscopy and applications
- Mechanical and Optical Resonators
- Characterization and Applications of Magnetic Nanoparticles
- Pharmacological Receptor Mechanisms and Effects
- Cancer-related Molecular Pathways
- Advanced Chemical Physics Studies
- Neuroscience and Neuropharmacology Research
- Chemical Thermodynamics and Molecular Structure
University of Biskra
2020-2024
Laboratoire Charles Coulomb
2013-2016
Université de Montpellier
2013-2016
Centre National de la Recherche Scientifique
2016
We present the first comparative investigation of Nuclear Magnetic Resonance (NMR) relaxivity a series nanosized cyano-bridged coordination networks stabilized in aqueous solution. These Ln(3+)/[Fe(CN)6](3-) (Ln = Gd, Tb, Y) and M(2+)/[Fe(CN)6](3-) (M Ni, Cu, Fe) nanoparticles with sizes ranging from 1.4 to 5.5 nm are by polyethylene glycols (MW 400 or 1000), glycol functionalized amine groups 1500), N-acetyl-D-glucosamine. The evaluation NMR allowed estimation Imaging (MRI) contrast...
A detailed multistep framework combining quantitative structure-activity relationship, global reactivity, absorption, distribution, metabolism and elimination properties, molecular docking dynamics simulation (MD) on a series of Selective Estrogen Receptor Down-Regulators (SERDs) interacting with α (ERα) has been performed. The partial least squares regression method derived an empirical model better predictive capability. results reactivity descriptors revealed that all the compounds are...
In the present work, a combined approach based on conceptual-DFT formalism and molecular docking simulations were performed to investigate chemical reactivity of six Benzodiazepine analogs. Chemical descriptors derived from conceptual DFT determined discussed explain global local studied Also, long-range interactions using quantitative analyses electrostatic potential (MEP) van der Waals surface identify nucleophilic electrophilic sites. Moreover, statistical analysis was assess robustness...
Two essential functions in determining fruit quality are the transport and accumulation of water dry matter to various tissues. Since carbon delivered tissues through a complex vasculature system, internal structure pattern may have significant impact on their distribution within fruit. The aim this work is provide methods for generating that can be integrated with models function used investigate such effects. To end, we developed modelling pipeline OpenAlea platform involves two steps: (1)...
Abstract The main purpose of this study is to elucidate some discrepancies already observed in the catalytic activity values zirconocene methyl cations. EDA‐NOCV scheme was employed for a theoretical description interactions between an ethylene molecule and five catalysts cation. nature chemical has been elucidated through QTAIM topological analysis. steric hindrance due ligands evaluated qualitatively by means IRI‐based analysis quantitively Fisher information. findings prove that indenyl...
Nuclear Magnetic Resonance spectroscopy and imaging can be classified as inductive techniques working in the near- to far-field regimes. We investigate an alternative capacitive detection with use of micrometer sized probes positioned at sub wavelength distances sample order characterize model evanescent electromagnetic fields originating from NMR phenomenon. report that this experimental configuration available signal is one magnitude larger follows exponential decay inversely proportional...
The local chemical reactivity of FOX-7 (1,1-diamino-2,2-nitroethylene, also known as DADNE from DiAminoDiNitroEthylene) was elucidated through a quantitative study the electrostatic potential on molecular surface, topological analysis based Bader's theory, and EDA-NOCV method. O [[EQUATION]] M={Ti, Zr, Hf} bonding occurs according to concurrent charge transfer occupied oxygen orbitals unoccupied transition metal orbitals, filled d-orbitals π* oxygen. two transfers in both σ-donation...