31 results on '"Eshaghi Malekshah, Rahime"'
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2. Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach
3. Insilico assessment of hesperidin on SARS-CoV-2 main protease and RNA polymerase: Molecular docking and dynamics simulation approach
4. Simulation-based approaches for drug delivery systems: Navigating advancements, opportunities, and challenges
5. Composites based on alginate containing formylphosphazene-crosslinked chitosan and its Cu(II) complex as an antibiotic-free antibacterial hydrogel dressing with enhanced cytocompatibility
6. Sunlight driven photocatalytic degradation of RhB dye using composite of bismuth oxy-bromide kaolinite BiOBr@Kaol: Experimental and molecular dynamic simulation studies
7. NPs loaded with zoledronic acid as an advanced tool for cancer therapy
8. Solution-phase polyol synthesis and coadsorption MD calculations from faceted platinum nanoparticles: NOVEL NPs‒polymer morphology controlling
9. Fabrication and examination of polyorganophosphazene/polycaprolactone-based scaffold with degradation, in vitro and in vivo behaviors suitable for tissue engineering applications
10. Synthesis, characterization, spectral studies and evaluation of noncovalent interactions in co-crystal of μ-oxobridged polymeric copper(II) complex derived from pyrazolone by theoretical studies
11. Effect of N-benzyl group in indole scaffold of thiosemicarbazones on the biological activity of their Pd(II) complexes: DFT, biomolecular interactions, in silico docking, ADME and cytotoxicity studies
12. Molecular dynamics and quantum simulation of different cationic dyes removal from contaminated water using UiO-66 (Zr)-(COOH)2 metal–organic framework
13. A new insight into catalytic ozonation of sulfasalazine antibiotic by plasma-treated limonite nanostructures: Experimental, modeling and mechanism
14. Synthesis, characterization, cytotoxicity studies, theoretical approach of adsorptive removal and molecular calculations of four new phosphoramide derivatives and related graphene oxide
15. Simulation-Based Approaches for Drug Delivery Systems: Navigating Advancements, Opportunities, and Challenges
16. Insights from molecular dynamics and DFT calculations into the interaction of 1,4-benzodiazepines with 2-hydroxypropyl-βCD in a theoretical study
17. Nanocarriers for methotrexate delivery/codelivery in the frame of cancer diagnostics and treatment: a review
18. Crystal structure, molecular docking, and biological activity of the zinc complexes with 2-thenoyltrifluoroacetone and N-donor heterocyclic ligands
19. The synthetic strategies of COFs, for Drug delivery, Photo/Sono-dynamic, Photo/ Microwave thermal and Combined Therapy
20. Phytic acid-modified graphene/cobalt oxide nanocomposites: synthesis, characterization, theoretical studies, antiproliferative properties, and catalytic activities
21. Syntheses, Characterization of Imidazo[4,5-f][1,10]Phenanthroline Derivative and as (III) Complex, in Vitro Evaluation, the Determine of Apoptosis Mechanism; Theoretical and Quantum Studies
22. Z-Scheme G-C3n4/Fe3o4/Ag3po4@Sep Magnetic Nanocomposites as Heterojunction Photocatalysts for Green Malachite Degradation and Dynamic Molecular Studies
23. Elucidating anticancer drugs release from UiO-66 as a carrier through the computational approaches.
24. Preparation and examination of a scaffold based on hydroxylated polyphosphazene for tissue engineering: In vitro and in vivo studies
25. Anticancer Potential of Copper(I) Acylthiourea Complexes with Triphenylphosphine Against Breast Cancer Cells Via Apoptosis - Biomolecular Interactions and Docking with SARS-CoV-2
26. Cytotoxicity and Apoptosis-Inducing Ability of a Novel Naphthoquinone–Based Phosphoramide: An Experimental and Theoretical Approach
27. Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe3O4/SiO2/APTS
28. Synthesis and toxicity assessment of Fe3O4 NPs grafted by ∼ NH2-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation
29. Biological studies and computational modeling of two new copper complexes derived from β-diketones and their nano-complexes
30. Synthesis and toxicity assessment of Fe3O4 NPs grafted by ∼ NH2-Schiff base as anticancer drug: modeling and proposed molecular mechanism through docking and molecular dynamic simulation.
31. New mononuclear copper(II) complexes from β-diketone and β-keto ester N-donor heterocyclic ligands: structure, bioactivity, and molecular simulation studies
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