Search

Your search keyword '"Eshaghi Malekshah, Rahime"' showing total 17 results
Start Over Author "Eshaghi Malekshah, Rahime" Search Limiters Full Text
17 results on '"Eshaghi Malekshah, Rahime"'

10. Simulation-Based Approaches for Drug Delivery Systems: Navigating Advancements, Opportunities, and Challenges

Author

Salahshoori, Iman, primary, Golriz, Mahdi, additional, A. L. Nobre, Marcos, additional, Mahdavi, Shahla, additional, Eshaghi Malekshah, Rahime, additional, Javdani-Mallak, Afsaneh, additional, Namayandeh Jorabchi, Majid, additional, Ali Khonakdar, Hossein, additional, Wang, Qilin, additional, Mohammadi, Amir H., additional, Masoomeh Sadat Mirnezami, Seyedeh, additional, and Kargaran, Farshad, additional

Published
2023
Full Text
View/download PDF

14. Synthesis, Characterization, Biomedical Application, Molecular Dynamic Simulation and Molecular Docking of Schiff Base Complex of Cu(II) Supported on Fe3O4/SiO2/APTS

Author

Eshaghi Malekshah,Rahime, Fahimirad,Bahareh, Khaleghian,Ali, Eshaghi Malekshah,Rahime, Fahimirad,Bahareh, and Khaleghian,Ali

Abstract

Rahime Eshaghi Malekshah,1 Bahareh Fahimirad,1 Ali Khaleghian2 1Department of Chemistry, College of Science, Semnan University, Semnan, Iran; 2Biochemistry Department, Faculty of Medicine, Semnan University of Medical Sciences, Semnan, IranCorrespondence: Ali KhaleghianDepartment of Biochemistry, Faculty of Medicine, Semnan University of Medical Sciences, 5th Km Damghan Road, P.O. Box 3514533, Semnan 3513138111, IranFax +98 2333654202Email khaleghian.ali@gmail.comIntroduction: Over the past several years, nano-based therapeutics were an effective cancer drug candidate in order to overcome the persistence of deadliest diseases and prevalence of multiple drug resistance (MDR).Methods: The main objective of our program was to design organosilane-modified Fe3O4/SiO2/APTS(∼NH2) core magnetic nanocomposites with functionalized copper-Schiff base complex through the use of (3-aminopropyl)triethoxysilane linker as chemotherapeutics to cancer cells. The nanoparticles were characterized by Fourier transform infrared spectroscopy (FT-IR), X-ray powder diffraction (XRD), field emission scanning electron microscopy (FE-SEM), TEM, and vibrating sample magnetometer (VSM) techniques. All analyses corroborated the successful synthesis of the nanoparticles. In the second step, all compounds of magnetic nanoparticles were validated as antitumor drugs through the conventional MTT assay against K562 (myelogenous leukemia cancer) and apoptosis study by Annexin V/PI and AO/EB. The molecular dynamic simulations of nanoparticles were further carried out; afterwards, the optimization was performed using MM+, semi-empirical (AM1) and Ab Initio (STO-3G), ForciteGemo Opt, Forcite Dynamics, Forcite Energy and CASTEP in Materials studio 2017.Results: The results showed that the anti-cancer activity was barely reduced after modifying the surface of the Fe3O4/SiO2/APTS nanoparticles with 2-hydroxy-3-methoxybenzaldehyde as Schiff base and then Cu(II) complex. The apoptosis

Published
2020

17. 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.

Author

Eshaghi Malekshah, Rahime, Fahimirad, Bahareh, Aallaei, Mohammadreza, and Khaleghian, Ali

Subjects
*MOLECULAR docking, *DYNAMIC simulation, *TOLUENE diisocyanate, *FIELD emission electron microscopy, *IRON oxide nanoparticles, *MOLECULAR models, *MYELOID leukemia
Abstract

Superparamagnetic iron oxide nanoparticles have been synthesized using chain length of (3-aminopropyl) triethoxysilane for cancer therapy. First, we have developed a layer by layer functionalized with grafting 2,4‐toluene diisocyanate as a bi‐functional covalent linker onto a nano-Fe3O4 support. Then, they were characterized by Fourier transform infrared, X-ray powder diffraction, field emission scanning electron microscopy, energy-dispersive X-ray spectroscopy, and VSM techniques. Finally, all nanoparticles with positive or negative surface charges were tested against K562 (myelogenous leukemia cancer) cell lines to demonstrate their therapeutic efficacy by MTT assay test. We found that the higher toxicity of Fe3O4@SiO2@APTS ∼ Schiff base-Cu(II) (IC50: 1000 μg/mL) is due to their stronger in situ degradation, with larger intracellular release of iron ions, as compared to surface passivated NPs. For first time, the molecular dynamic simulations of all compounds were carried out afterwards optimizing using MM+, Semi-empirical (AM1) and Ab-initio (STO-3G), Forcite Gemo Opt, Forcite Dynamics, Forcite Energy and CASTEP in Materials studio 2017. The energy (eV), space group, lattice parameters (Å), unit cell parameters (Å), and electron density of the predicted structures were taken from the CASTEP module of Materials Studio. The docking methods were used to predict the DNA binding affinity, ribonucleotide reductase, and topoisomerase II. [ABSTRACT FROM AUTHOR]

Published
2020
Full Text
View/download PDF

Catalog

Books, media, physical & digital resources
See catalog results