The University of Halabja, also Halabja University or UoH (زانكۆى ههڵهبجه in Kurdish) is one of the Iraqi Kurdistan public universities founded in 2011 in the city of Halabja, Halabja Governorate. The university offers a variety of programs such as human sciences, law, physical education, engineering, sciences. Programs last for four years and students receive BA degrees in their corresponding fields at the end of the fourth year. the university campus is situated in Halabja and the department of Kurdish Language in Sharazoor District. The first president of Halabja University was Dr. Khasraw Abdulla Ali. The current president is Dr.
In this study, hydroxyapatite (HAp) samples, co-doped with 0.44 at.% of zinc and different amount of quercetin (Zn/Que-HAp), were synthesised using a wet-chemical method and calcined at 900°C. XRD shows HAp as the primary phase with minor β-TCP. Compared to the Zn-doped sample without quercetin (Q1), quercetin co-doping induces clear structural changes (shifts of lattice parameters a from −0.0017 to +0.0006 nm and c from −0.0026 to −0.0005 nm), accompanied by changes in crystallinity (from −3.6% to +2.5%) and crystallite size (from −3.5 to +0.6 nm), evidencing a distinct co-doping effect. DTA/TGA reveal reduced total mass loss for the Que-containing compositions relative to the Zn-doped sample, indicating enhanced thermal stability of the co-doped lattice. SEM reveals granular morphologies with interconnected porosity, while EDX yields (Ca+Zn)/P ratios greater than 1.67, consistent with Ca-sufficient apatite and modified defect chemistry. DFT calculations resolve the site-specific effects of Zn substitution and predict a preference for perturbation at Ca2 sites. The electronic density of states retains a wide-gap, insulating character, with localised states sensitive to the dopant configuration. By correlating experiment and theory, we demonstrate that the organic-inorganic co-dopant pair offers an effective means to tune lattice metrics, phase balance, and thermal response without compromising the intrinsic insulating nature of HAp.
Corrosion of metal surfaces remains a persistent challenge across industrial environments, necessitating the exploration of efficient and eco-friendly inhibitors. The aim and novelty of present study is the comprehensive theoretical investigation of ten indole-based derivatives (ST1–ST10) as corrosion inhibitors efficiency for Fe surfaces. Using DFT at the B3LYP/6–311 ++ G(2d,p), we computed key electronic properties such as HOMO–LUMO energies, dipole moments, to assess molecular stability and reactivity. Natural Bond Orbital (NBO) analysis identified strong π → π*, σ → σ*, and LP → π* delocalization, confirming notable electron mobility within molecular frameworks. To sum, the chemical softness values show that the title compounds ST8 and ST10 preferentially exchange their associated electron clouds with the surrounding environment. These findings offer a robust multiscale framework for designing advanced indole-based inhibitors for corrosion protection in aggressive environments.
In this study, the TD-DFT method using the B3LYP functional (and CAM-B3LYP for UV-Vis analysis) and the 6-311+G(d,p) basis set was used to compute the optical reactivity of synthesized Arylazo Sulfonates (1a-1j) compounds in the gas phase, the solvent phase-ethanol, water, and acetonitrile medium. The geometric parameters, electronic structure, spectroscopic, and topological properties were determined and analyzed to elucidate the optical reactivity and charge-transfer behavior of the compounds. The energy gap, global hardness, Mulliken charges, softness, and Fukui functions were assessed to forecast reactivity changes in the 1j compound in the gas phase, suggesting that electron promotion from HOMO to LUMO is more difficult, which has implications for biological activity and charge-transfer processes. Also, the electronic properties, including MEP, Fukui functions, UV spectroscopy, ELF, NLO, and RDG of the title compounds were thoroughly investigated to establish a comprehensive reactivity profile. The MEP revealed greener zones indicate an electrostatic potential of the examined compounds that is nearly neutral, exhibiting neither severe electrophilicity nor nucleophilicity; however, this neutral electrostatic potential does not exclude the presence of localized reactive sites. Based on NLO analyses, the 1a compound has a first hyperpolarizability about 15.2 times greater than that of urea (0.373 & times; 10-33 esu), demonstrating its high potential for nonlinear optical applications.
This study investigates the structural, electronic, and toxicological properties of Pralsetinib using DFT at the PBEPBE/6-31G level. Topological analyses (NCI and ELF) confirmed stable non-planar geometry supported by weak interactions. FMO analysis revealed a narrow energy gap (Delta E = 2.126 eV), characterizing Pralsetinib as a chemically soft and reactive molecule, consistent with DOS and Fukui function calculations. Spectroscopic properties (FT-IR, NMR, UV-vis) were simulated to explain the molecular framework. In silico toxicity assessments (ProTox-3.0 and T.E.S.T.) predicted an LD50 of 800 mg/kg (GHS Class 4). While the molecule was non-mutagenic and non-carcinogenic, potential risks for neurotoxicity and respiratory toxicity were identified. These findings provide a comprehensive profile for future pharmacological evaluations.
This 2024comprehensive review examines the crucial functions of lipids in neurological health, highlighting their vital contributions to brain structure, function, and pathology. The intricate lipid composition of the brain, comprising phospholipids, sphingolipids, cholesterol, glycolipids, and polyunsaturated fatty acids, supports membrane integrity, synaptic transmission, and myelination. Lipid production, metabolism, and transport in the central nervous system are meticulously controlled, necessitating specialised interactions among neurones, glial cells, and the blood-brain barrier. Lipid homeostasis dysregulation is widely acknowledged as playing a critical role in the aetiology of neurodegenerative diseases such as Alzheimer’s and Parkinson’s, multiple sclerosis, and neuropsychiatric disorders like schizophrenia and depression. These disruptions result in compromised synapse function, neuroinflammation, oxidative stress, and neuronal injury. The review emphasises bioactive lipids, particularly specialised pro-resolving mediators originating from polyunsaturated fatty acids, which regulate neuroinflammation and enhance neuroprotection. Progress in lipidomics has enabled the discovery of new lipid biomarkers and therapeutic targets, presenting intriguing opportunities for disease diagnosis, prognosis, and therapy. This paper highlights the significance of lipid biology in maintaining brain health and the therapeutic potential of targeting lipid pathways to mitigate the progression of neurological diseases, integrating contemporary lipidomic discoveries and mechanistic knowledge.
