Browsing by Author "Gataa, I.S."

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Citation Count: 0
Investigating the Effect of Functionalized Carbon Nanotube With Cooh Group on the Drug Delivery Process of Doxorubicin in Capillary Networks Around Cancer Tumors Using Molecular Dynamics Simulation
(Elsevier B.V., 2025) Salahshour, Soheıl; Gataa, I.S.; Alaridhee, Z.A.I.; Salahshour, S.; Sharma, P.; Kubaev, A.; Hashemian, M.
This study investigated the interaction between functionalized carbon nanotubes and doxorubicin, a commonly used chemotherapy drug, aiming to enhance cancer therapy. Functionalizing CNTs with carboxyl (-COOH) groups aimed to improve the precision of drug delivery system, enabling more effective targeting of cancerous tumors while minimizing side effects on healthy tissues. Molecular dynamics simulations indicated that after 10 ns, the system stabilized at a potential energy of 5.676 kcal/mol and a total energy of 6.62 kcal/mol, suggesting thermodynamic equilibrium. Increasing the atomic ratio of COOH groups from 2.5 % to 10 % significantly raised the maximum structural density from 0.0035 atm/Å³ to 0.0042 atm/Å³, thereby enhancing drug-loading capacity through stronger intermolecular interactions. Thermal stability improved as the maximum temperature decreased from 360.64 K to 346.08 K, indicating better heat dissipation and enhanced doxorubicin stability. Moreover, shear stress increased from 3.52 Pa to 3.79 Pa, indicating enhanced mechanical resistance. The mean squared displacement (MSD) decreased from 3.42 Å² to 3.24 Å², and the root mean square deviation (RMSD) decreased from 1.85 Å to 1.80 Å These reductions indicated decreased molecular mobility and increased structural stability. These findings demonstrate that functionalized CNTs enhanced drug encapsulation, stability, and controlled release, maximizing the therapeutic effects of doxorubicin while minimizing side effects. This study highlighted the potential of nanotechnology to revolutionize drug delivery systems and improve cancer treatment outcomes. © 2024 Elsevier B.V.
Citation Count: 0
Using molecular dynamics simulation to examine the evolution of blood barrier structure in the presence of different electric fields
(Elsevier B.V., 2024) Salahshour, Soheıl; Gataa, I.S.; Mohammed, A.A.; Salahshour, S.; Baghaei, S.
Membrane disruption refers to increasing cell membrane permeability. This state may be transient, allowing the cell to regain its function, or it can be lasting, resulting in the cell's demise. Disrupting the membrane can momentarily affect the blood-brain barrier, making drugs easier to penetrate. This research aimed to investigate issues related to the blood-brain barrier that resulted from irreversible membrane disruption, using computer simulations. This study investigated how changing electric fields affected things like the blood-brain barrier's cross-sectional area, gyration radius, mean square displacement, heat flux, electric current density, and how the electric field was distributed in the blood-brain barrier. The simulations were conducted to adjust and modify the final structure. During the initial phase of equilibration, simulations were conducted for 10–8 s, leading to the stabilization of the kinetic energy and potential energy of the initial atomic sample at specific values. As the electric field amplitude increased, the radius of gyration in the blood barrier also increased, reflecting enhanced molecular motion. Specifically, it increased from 32.79 to 33.30 Å when the amplitude increased from 0.1 to 0.6 eV This increased motion was due to larger oscillation ranges and intensified interatomic collisions, leading to a higher mean squared displacement of 27.37 nm² at 0.6 eV Additionally, the heat flux within the blood barrier increased to 0.0072 W/m², indicating that stronger electric fields induced more erratic molecular behavior. © 2024 The Author(s)