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Inducible nitric oxide synthase (iNOS) remains a demanding metallo-enzyme target because the catalytic heme shapes both geometry and electrostatics at the binding site. We evaluated the dietary flavonol glycoside isorhamnetin-3-O-glucoside (I3OG) against mouse (3E6T) and human (3E7G) iNOS oxygenase domains using a heme-aware, auditably validated docking workflow. we centered the docking grids at the crystallographic Fe position and validated the protocol by re-docking the native co-crystallized inhibitors (3E6T: AR-C118901/1A2; 3E7G: AR-C95791/AT2), reproducing the crystal poses with heavy-atom RMSD = 1.093 Å and 0.327 Å, respectively (≤ 2.0 Å criterion). Explicit-solvent 100-ns MD confirmed stable complexes for both systems; 3E6T showed tighter ligand RMSD, lower pocket Cα-RMSF, and a more persistent H-bond network. MM/GBSA over equilibrated frames (60−100 ns) yielded ΔG_bind ≈ −44.9 ± 3.9 kcal·mol −1 (3E6T) vs −36.1 ± 3.7 kcal·mol −1 (3E7G), with per-residue hot spots matching docking contacts. Principal-component free-energy maps indicated more focused minima for 3E6T and a broader low-energy valley for 3E7G, consistent with the MD metrics. we performed an apo-form heme-cavity test (heme removed, grid kept at Fe; proximal Cys re-protonated) to probe pocket occupancy/flexibility without claiming a catalytic model. Collectively, the heme-centred, co-crystal-validated protocol plus the apo-cavity readout support I3OG as a plausible scaffold for iNOS engagement and provide a transparent template for future metallo-enzyme docking studies.

Background/Objectives: Oncogenic KRAS drives ~30% of solid tumours, yet the only approved G12C-specific drugs benefit ≈ 13% of KRAS-mutant patients, leaving a major clinical gap. We sought mutation-agnostic natural ligands from Ziziphus lotus, whose stereochemically rich phenolics may overcome this limitation by occupying the SI/II (Switch I/Switch II) groove and locking KRAS in its inactive state. Methods: Phytochemical mining yielded five recurrent phenolics, such as (+)-catechin, hyperin, astragalin, eriodictyol, and the prenylated benzoate amorfrutin A, benchmarked against the covalent inhibitor sotorasib. An in silico cascade combined SI/II docking, multi-parameter ADME/T (Absorption, Distribution, Metabolism, Excretion, and Toxicity) filtering, and 100 ns explicit solvent molecular dynamics simulations. Pharmacokinetic modelling predicted oral absorption, Lipinski compliance, mutagenicity, and acute-toxicity class. Results: Hyperin and astragalin showed the strongest non-covalent affinities (−8.6 kcal mol−1) by forging quadridentate hydrogen-bond networks that bridge the P-loop (Asp30/Glu31) to the α3-loop cleft (Asp119/Ala146). Catechin (−8.5 kcal mol−1) balanced polar anchoring with entropic economy. ADME ranked amorfrutin A the highest for predicted oral absorption (93%) but highlighted lipophilic solubility limits; glycosylated flavonols breached Lipinski rules yet remained non-mutagenic with class-5 acute-toxicity liability. Molecular dynamics trajectories confirmed that hyperin clamps the SI/II groove, suppressing loop RMSF below 0.20 nm and maintaining backbone RMSD stability, whereas astragalin retains pocket residence with transient re-orientation. Conclusions: Hyperin emerges as a low-toxicity, mutation-agnostic scaffold that rigidifies inactive KRAS. Deglycosylation, nano-encapsulation, or soft fluorination could reconcile permeability with durable target engagement, advancing Z. lotus phenolics toward broad-spectrum KRAS therapeutics.

The study aimed to analyze sustainable development strategies and policies in the Iraqi economy using SWOT model, to present future proposals to achieve sustainable development in Iraq in light of the results of the study from one side and from an Islamic point of view on the other, by testing three basic hypotheses: The low indicators of sustainable development in Iraq are partly due to the lack of interest in formulating and implementing sustainable development strategies and policies that fit the nature of the Iraqi economy. The SWOT analysis also contributes to evaluating the reality of sustainable development in Iraq as an entry point for formulating effective strategies and policies to achieve sustainable development in its (economic, social, environmental) dimensions. Finally, it is possible to rely on the principles and trends of the Islamic economy in developing future solutions (mechanisms and proposals) to achieve sustainable development in Ira

Background: Epilepsy affects children’s quality of life and leads to social and mental problems. Promoting the mental health of children, especially epileptic ones, and preventing problems affecting them constitute major concerns for every country. Mental health promotion requires intervention programs. Objectives: We sought to assess the efficacy of attribution retraining on the mental health of epileptic children. Patients and Methods: The present study is a semi-experimental investigation with a pretest and posttest design and includes a control group. Thirty children, comprising 17 boys and 13 girls, were selected randomly from the Iranian epilepsy association in Tehran and assigned to experimental and control groups. They answered to the general health questionnaire (Goldberg and Hiller, 1979). The experimental group participated in 11 training sessions (twice a week; 45 minutes for each session) and received attribution retraining. The data were analyzed using the multiple analysis of covariance. Results: The findings showed that the experimental group, in comparison with the control group, experienced a reduction in physical symptoms, anxiety and insomnia, social dysfunction, and depression and an increase in mental health significantly (P < 0.01) after the training sessions. There were no significant differences, however, between the two groups at 6 weeks’ follow-up. Conclusions: Attribution retraining improved mental health in the epileptic children in our study. It, therefore, seems to be an appropriate intervention for promoting the mental health of children.