Browsing by Author "Aljaafari, Haydar A. S."

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Citation Count: 0
The effect of amplitude of heat flux on the adsorption of doxorubicin by MOF11 bio-carrier using molecular dynamics simulation
(Pergamon-elsevier Science Ltd, 2024) Salahshour, Soheıl; Basem, Ali; Jasim, Dheyaa J.; Raja, Waleed; Aljaafari, Haydar A. S.; Salahshour, Soheil; Hashemian, Mohammad
A common chemotherapy drug, doxorubicin's effectiveness is restricted by its quick excretion from the body and poor solubility. Because of their large surface area and adjustable pore size, bio MOF11 carriers demonstrated promise as drug delivery systems. Examining how external heat flux amplitude (EHFA) affects bio MOF11's ability to adsorb doxorubicin can reveal ways to improve drug loading and release, which will improve drug delivery. Moreover, by shortening the time needed for adsorption (Ads) and desorption, using EHFA in drug Ads processes can increase energy efficiency. Through comprehending the effect of EHFA on the Ads procedure, researchers can ascertain the ideal circumstances for optimizing drug loading while reducing energy usage. The current work examined the effect of EHFA amplitude on doxorubicin Ads via a bio MOF11 carrier using molecular dynamics (MD) modeling. According to MD data, EHFA was expected to have a significant effect on the atomistic evolution of the proposed drug-MOF11 system. The system's interaction energy (IE) and diffusion coefficient rose from-937.27 kcal/mol and 61.40 nm(2)/ns(2)/ns to-984.08 kcal/mol and 75.16 nm(2)/ns(2)/ns when EHFA changed from 0.01 to 0.05 W/m(2). Increasing EHFA to 0.05 W/m2 2 resulted in a mean square displacement (MSD) parameter of 69.16 & Aring;2. 2 . Therefore, based on the numerical results from this study, it can be said that the doxorubicin drug-MOF11 system changed and atomically evolved when the applied EHFA changes in magnitude.
Citation Count: 0
Investigating the effect of heat flux on tetracycline absorption by bio-MOF-11 nanostructure: A molecular dynamics approach
(Elsevier, 2024) Liu, Zhiming; Salahshour, Soheıl; Aljaafari, Haydar A. S.; Saleh, Sami Abdulhak; Kazem, Tareq Jwad; Jameel, Mohammed Khaleel; Baghaei, Sh.
Tetracycline is a type of antibiotic that falls under the category of antibiotics. Studying the absorption process of Tetracycline by bio-MOF-11 carrier is important for enhancing drug delivery efficiency, optimizing dosage, and increasing bioavailability, ultimately improving treatment outcomes and potentially leading to the development of new therapies. The present study examined the effect of variable amplitude heat flux (HF) on the bio-MOF-11 carriers' ability to absorb tetracycline. Various parameters were assessed and documented using molecular dynamics simulation and LAMMPS software, including the mean square displacement, number of drug particles, diffusion coefficient, and interaction energy. The results show that by increasing heat flux to 0.04 W/m 2 , the interaction energy became more negative, decreasing from - 1376.35 to - 1549.35 kcal/mol. Both mean square displacement and diffusion coefficient increased from 72.906 & Aring; 2 and 75.69 28 nm 2 /ns to 79.745 & Aring; 2 and 83.28 nm 2 /ns, respectively. Also, the number of penetrated Tetracycline-Drug in bio-MOF-11 carriers increased to 606, but it decreased to 520 with a further increase in HF to 0.08 W/m 2 . The different ways that heat affected adsorption process within the MOF structure may be the cause of this change. The first improvement in penetration can be a sign of improved drug binding and mobility at a moderate HFA. In contrast, the subsequent decrease at higher HFA levels could suggest that excessive heat disrupts the adsorption mechanism, potentially affecting the stability and efficiency of drug delivery within the system.
Citation Count: 0
Mechanical behavior of baghdadite-polycaprolactone-graphene nanocomposite for optimization of the bone treatment process in medical applications using molecular dynamics simulation
(Elsevier, 2024) Salahshour, Soheıl; Basem, Ali; Aljaafari, Haydar A. S.; Hanoon, Zahraa A.; Jumaah, Shams Dheyaa; Salahshour, Soheil; Emamii, Nafiseh
Baghdadite is a monoclinic structure that is frequently used in biomedical applications and is a member of the calcium silicate zirconium group. In actual applications, the mechanical properties (MPs) of this atomic structure are of significant significance, among its other properties. Vacancy defects are one of the atomic phenomena that can affect the MP of Baghdadite. Molecular dynamic (MD) simulations were used to define the MP of Baghdaditepolycaprolactone-graphene nanocomposite (BN) in the presence of vacancy defects. The results of MD simulations show the excellent physical stability of BN with vacancy defects. Technically speaking, appropriate settings in the MD simulation box led to this result. Additionally, various parameters, including the stress-strain curve, Young's modulus (YM), and ultimate strength (US), were reported to explain the mechanical development of BN. In this simulation, vacancy defects to the initial compound at ratios ranging from 1 % to 10 % were introduced. Consequently, the YM of samples varied from 210.87 to 182.89 MPa, and the US decreased by 160.27 MPa. The calculated results show that the vacancy defects significantly reduced the mechanical strength of BN.
Citation Count: 0
The molecular dynamics simulation of coronavirus- based compound (6OHW structure) interaction with interferon beta-1a protein at different temperatures and pressures: Virus destruction process
(Pergamon-elsevier Science Ltd, 2024) Sun, Di; Salahshour, Soheıl; Aljaafari, Haydar A. S.; Cardenas, Maritza Lucia Vaca; Kazem, Tareq Jwad; Mohammed, Abrar A.; Eftekhari, S. Ali
The Interferon beta-1a protein is a cytokine in the Interferon family that is used to treat a variety of ailments. Molecular Dynamics simulation was used to characterize the atomic disintegration of 6OHW structure of a corona virus-based compound with Interferon beta-1a protein in this computational study. Molecular Dynamics simulation results on the atomic evolution of the 6OHW structure were presented with estimating physical variables. Physically, our simulations showed the attraction forces between the virus and the atomic protein in the presence of H2O molecules, resulting in viral annihilation after t = 10 ns. The molecular dynamics package's initial pressure and temperature (Temp) changes were important for virus-protein system evolution. Numerically, increasing primary T and P from 300 K and 1 bar to 350 K and 5 bar reduced the atomic distance between virus and protein structures from 10 & Aring; to 2.71 & Aring; and 2.45 & Aring;. Bonding energy was another reported physical quantity in our Molecular Dynamics simulation work. The atomic parameter ranged from 152.57 kcal/mol to 148.54 kcal/mol due to changes in initial Temp and pressure. Ultimately, the diffusion coefficient of protein being simulated inside the atomic virus changed from 0.48 mu m2/s to 0.59 mu m2/s. This calculation demonstrated the suitable conduct of simulated protein throughout virus destruction process.
Citation Count: 0
Numerical investigation of the heat flux frequency effect on the doxorubicin absorption by Bio MOF11 carrier: A molecular dynamics approach
(Elsevier, 2024) Ben Said, Lotfi; Salahshour, Soheıl; Jasim, Dheyaa J.; Aljaafari, Haydar A. S.; Ayadi, Badreddine; Aich, Walid; Eftekhari, S. Ali
The present study investigated the effect of heat flux frequency on doxorubicin adsorption by bio MOF11 biocarrier using molecular dynamics simulation. This simulation examined the effect of several heat flux frequencies (0.001, 0.002, 0.005, and 0.010 1/fs) on the quantity of drug particles absorbed, mean square displacement (MSD), diffusion coefficient, and interaction energy. The present outputs of simulations predicted the structural stability of the modeled MOF-drug system in 300 K. Also, simulation outputs predicted by frequency optimization, the adsorption of target drug inside MOF11 maximized, and efficiency of this sample in actual clinical applications, such as drug delivery process increased. Numerically, the optimum value of frequency was estimated to be 0.005 1/fs. Using this heat setting, the interaction energy between MOF 11 and the doxorubicin drug increased to -929.05 kcal/mol, and the number of penetrated drug particles inside MOF11 converged to 207 atoms. The results reveal that the MSD parameter reached 64.82 angstrom 2 after 100000 -time steps. By increasing frequency to 0.005 fs-1, this increased to 78.05 angstrom 2. By increasing MSD parameter, the drug diffusion process effectively occurred, and the diffusion coefficient increased from 67.29 to 82.47 nm2/ns. It is expected that the findings of present investigation guide the design of more efficient drug delivery platforms, enhance drugcarrier interactions, improve manufacturing processes, and aid in developing novel nanomaterials with enhanced adsorption properties for various applications.
Citation Count: 0
Optimum tilt and azimuth angles of heat pipe solar collector, an experimental approach
(Elsevier, 2024) Wei, Donghui; Salahshour, Soheıl; Alizadeh, As'ad; Jasim, Dheyaa J.; Aljaafari, Haydar A. S.; Fazilati, Mohammadali; Salahshour, Soheil
The application of solar energy as the widest, clean and free source of thermal energy requires the solar collector. As one of the common types of solar collector, heat pipe solar collector has been investigated. The thermal performance of a solar heat pipe collector was simulated using the anisotropic sky radiation model in eight different tilt angles and thirteen azimuth angles at the location of Isfahan City, Iran. The obtained theoretical results were compared with experimental ones and an average discrepancy of 5 % was obtained. After approving the chosen model, the optimum seasonal and yearly tilt angles were calculated and the correlations also were drawn from a written subroutine. The results show that through spring and summer, the optimum tilt angle is somewhat less and through autumn and winter the optimum tilt angle is beyond the latitude angle with the largest difference in spring and autumn. For the whole year and under the conditions of the present study, the optimum tilt angle is nearly the same as the latitude angle of the location.