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Bisphosphonate (BP) agents have attracted much attention for their precise therapy in some skeletal maladies demonstrated by enhancing osteoclast-mediated bone resorption. In this work, the use of CAM-B3LYP/6-311+G(d,p)/LANL2DZ to estimate the susceptibility of single-walled carbon nanotube (SWCNT) for adsorbing alendronate, ibandronate, neridronate, and pamidronate chelated to two metal cations of 2Mg2+, 2Ca2+, and 2Sr2+ through nuclear magnetic resonance and thermodynamic parameters has been accomplished. For most biological medications, oral bioavailability is too low to reach a therapeutic level, and advanced delivery systems such as formulations including permeation enhancers or enzyme inhibitors, lipid-based nanocarriers, and microneedles will likely increase the oral bioavailability of these medications properly. Therefore, the measurements have described that the eventuality of using SWCNT and BP agents becomes the norm in metal chelating of the drug delivery system, which has been selected through (alendronate, ibandronate, neridronate, pamidronate) → 2X (X = Mg2+/Ca2+/Sr2+) complexes. The NMR results of chelated alendronate, ibandronate, neridronate, and pamidronate complexes adsorbed onto (5,5) armchair SWCNT have remarked the location of active sites of tagged nitrogen (N), phosphorus (S), oxygen (O), and metal cations of magnesium (Mg2+), calcium (Ca2+), and strontium (Sr2+) in these molecules which replace the movement of the charge electron transfer in polar bisphosphonates (BPs) toward (5,5) armchair carbon nanotube (CNT). The thermodynamic results have exhibited that the substitution of 2Ca2+ cation by 2Sr2+ cation in the compound of the bioactive glasses can be efficient for treating vertebral complex fractures. However, the most fluctuation in the Gibbs free energy for BPs → 2Sr2+ has been observed at 300 K. This manuscript aimed to show that (5,5) armchair SWCNT can easily penetrate in the bone cells, delivering chelated BP–cations directly to the bone tissue. Drug delivery systems can improve the pharmacological profile, therapeutic profile, and efficacy of BP drugs and lower the occurrence of off-targets. [ABSTRACT FROM AUTHOR]

Aim: To investigate asingle-walled carbon nanotube (SWCNT) joint to bisphosphonate agents of 5AEL, 5AFX, 4QPF, 3DYG, 2F92, 2I19 chelated to metal cations of Mg2+, Ca2+, Sr2+ due to the direct electron transfer principle which has been studied by density functional theory methods. Method: It has been accomplished the B3LYP/6-311+G(d,p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing 5AEL, 5AFX, 4QPF, 3DYG, 2F92, 2I19 chelated to metal cations of Mg2+, Ca2+, Sr2+ through nuclear magnetic resonance and thermodynamic parameters. Results: The data explained that the feasibility of using SWCNT and bisphosphonate agents becomes the norm in metal chelating of delivery system, which has been selected through several bisphosphonate agents of 5AEL, 5AFX, 4QPF, 3DYG, 2F92, and 2I19 using DFT method due to physico-chemical properties of NMR and IR methodologies. [ABSTRACT FROM AUTHOR]

In this work, it has been investigated the Monkeypox disease which occurs in both humans and animals by infection with a double-stranded DNA virus having the symptoms consisting of fever, fatigue, headache, and muscle pains like flu. Tecovirimat drug can be applied in prohibition of monkeypox virus through adsorbing onto surface of single-walled carbon nanotube (SWCNT) as the drug delivery method due to direct electron transfer principle which has been studied by density functional theory (DFT) methods. Therefore, it has been accomplished the B3LYP/6-311+G (2d,p) level of theory to estimate the susceptibility of SWCNT for adsorbing tecovirimat through nuclear magnetic resonance and thermodynamic parameters. In other words, the data explained that the feasibility of using SWCNT and tecovirimat becomes the norm in drug delivery system which has been achieved by quantum calculations due to physico-chemical properties of NMR and IR methodologies. [ABSTRACT FROM AUTHOR]

The interaction between drugs and single-walled carbon nanotubes is proving to be of fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the interaction of pristine CNT with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with M06-2X functional and 6-31G* basis set. All probable positions of related adsorption for these kind drugs were thought-out to find out which one is energetically suitable. Based on the achieved data, the stronger interactions appeared the oxygen atom of C = O group and nitrogen atom of imine groups. The topology analysis of QTAIM (quantum theory of atoms in a molecule) method was accomplished to understand the properties of interactions between the CNT and carbazochrome. Frontier molecular orbital energies of all systems, global index including stiffness, softness, chemical Gibbs energies, and electrophilicity parameters, as well as some other important physical data such as dipole moment, polarizability, anisotropy polarisibility, and hyperpolaribility were calculated, evaluated, and then compared together. The essence of the formed bonding model progress along the reaction roots was further validated using electron localization function (ELF) calculations. The highest values of adsorption energies were determined in the range of 18.24 up to 22.12 kcal mol−1 for these kind systems. The acceptable recovery time of 849 s was obtained for the desorption of carbazochrome from the CNT surface under UV-light. The final results exhibit that carbazochrome can serve as a promising carrier and also as sensitive sensors in any kind of practical application. [ABSTRACT FROM AUTHOR]

In this paper, cobalt and nickel NPs (nanoparticles) effect on carbon nanotubes growth by Thermal chemical vapor deposition (TCVD) is studied. The DC - sputtering system was used to prepare cobalt and nickel thin films on Si substrates. The produced layers were used as metal catalysts for growing carbon nanotubes (CNTs) from acetylene (C2H2) gas in the temperature range of 850°C to 1000°C with an interval of 50°C by Thermal Chemical Vapor Deposition (TCVD) technique. Energy Dispersive X-ray (EDX) measurements were used to investigate the elemental composition of the cobalt and nickel NPs deposited on the Si substrates. Also, Atomic Force Microscopy (AFM) was used to characterize the surface morphology of the Co and Ni nanoparticles on the Si substrates. The grown CNTs on the Co and Ni catalyst at different temperatures have been characterized by Raman spectroscopy, Field Emission Scanning Electron Microscopy (FESEM) and High Resolution Transmission Electron Microscopy (HRTEM). The results showed that the diameter of CNTs can be controlled by adjusting the growth temperature, and increasing the temperature leads to increasing the diameter of CNTs. It was found that there is a strong relation between diameter and yield of CNTs at different growth temperature with different catalysts (Co and Ni). Also, the grown CNTs at the temperature of the 850°C using Co catalyst among all of the samples (Co and Ni catalysts) have a minimum diameter and maximum yield. [ABSTRACT FROM AUTHOR]

One of the applications of nanotechnology is use of carbon nanotubes for the targeted delivery of drug molecules. To demonstrate the physical and chemical properties of biomolecules and identify new material of drug properties, the interaction of carbon nanotubes (CNTs) with biomolecules is a subject of many investigations. CNTs is a synthetic compound with extraordinary mechanical, thermal, electrical, optical, and chemical properties widely applied for technological purposes. In this article we have tried to investigate thermodynamic parameters and dielectric effects in different solvents for one of the most famous anticancer drug 'cisplatin' combined to SWCNT, by Monte Carlo and density functional theory (DFT) calculations. Cause of platinum element in cisplatin we have done calculations as Gibbs free energy, thermal enthalpy, thermal energy and entropy at 6-31G** basis set with SCRF model of solvent. In this work, the major point has been embedded that results of both two methods of Monte Carlo and DFT can overlap with each other and cisplatin- SWCNT is a suitable compound for drug delivery in different media. [ABSTRACT FROM AUTHOR]