Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach

Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.     

Fluoroalkyl Radical Generation by Homolytic Bond Dissociation in Pentacarbonylmanganese Derivatives

Thermal decarbonylation of the acyl compounds [Mn(CO)₅(COR_F)] (R_F=CF₃, CHF₂, CH₂CF₃, CF₂CH₃) yielded the corresponding alkyl derivatives [Mn(CO)₅(R_F)], some of which have not been previously reported. The compounds were fully characterized by analytical and spectroscopic methods and by several single-crystal X-ray diffraction studies. The solution-phase IR characterization in the CO stretching region, with the assistance of DFT calculations, has allowed the assignment of several weak bands to vibrations of the [Mn(¹²CO)₄(eq-¹³CO)(R_F)] and [Mn(¹²CO)₄(ax-¹³CO)(R_F)] isotopomers and a ranking of the R_F donor power in the order CF₃<CHF₂<CH₂CF₃≈CF₂CH₃. The homolytic Mn−R_F bond cleavage in [Mn(CO)₅(R_F)] at various temperatures under saturation conditions with trapping of the generated R_F radicals by excess tris(trimethylsilyl)silane yielded activation parameters ΔH^≠ and ΔS^≠ that are believed to represent close estimates of the homolytic bond dissociation thermodynamic parameters. These values are in close agreement with those calculated in a recent DFT study (J. Organomet. Chem. 2018 , 864, 12–18). The ability of these complexes to undergo homolytic Mn−R_F bond cleavage was further demonstrated by the observation that [Mn(CO)₅(CF₃)] (the compound with the strongest Mn−R_F bond) initiated the radical polymerization of vinylidene fluoride (CH₂=CF₂) to produce poly(vinylidene fluoride) in good yields by either thermal (100 °C) or photochemical (UV or visible light) activation.     

Classification problems for shifts on modules over a principal ideal domain

In this paper we study symbolic dynamics over alphabets which are modules over a principal ideal domain, considering topological shifts which are also submodules. Our main result is the classification, up to algebraic and topological conjugacy, of the torsion-free, transitive, finite memory shifts.

     

Covariant Sectors with Infinite Dimension¶and Positivity of the Energy

Let ? be a local conformal net of von Neumann algebras on S ¹ and ρ a M?bius covariant representation of ?, possibly with infinite dimension. If ρ has finite index, ρ has automatically positive energy. If ρ has infinite index, we show the spectrum of the energy always to contain the positive real line, but, as seen by an example, it may contain negative values. We then consider nets with Haag duality on ℝ, or equivalently sectors with non-solitonic extension to the dual net; we give a criterion for irreducible sectors to have positive energy, namely this is the case iff there exists an unbounded M?bius covariant left inverse. As a consequence the class of sectors with positive energy is stable under composition, conjugation and direct integral decomposition. Received: 21 April 1997 / Accepted: 23 September 1997     

Identity principles for commuting holomorphic self-maps of the unit disc

Let f,g be two commuting holomorphic self-maps of the unit disc. If f and g agree at the common Wolff point up to a certain order of derivatives (no more than 3 if the Wolff point is on the unit circle), then f≡g.     

Stochastic techniques for global optimization: A survey of recent advances

In this paper stochastic algorithms for global optimization are reviewed. After a brief introduction on random-search techniques, a more detailed analysis is carried out on the application of simulated annealing to continuous global optimization. The aim of such an analysis is mainly that of presenting recent papers on the subject, which have received only scarce attention in the most recent published surveys. Finally a very brief presentation of clustering techniques is given.     

Symplectically asystatic actions of compact Lie groups

In this paper we introduce the notion of symplectically asystatic Hamiltonian action on a Kahler manifold. In the algebraic setting we prove that if a complex linear group G acts on a Kahler manifold in a symplectically asystatic fashion, then the G-orbits are spherical. Finally, we give the complete classification of symplectically asystatic irreducible representations.     

Multiple image encryption using an aperture-modulated optical system

A multiple image cryptosystem based on different apertures in an optical set-up under a holographic arrangement is proposed. The system is a security architecture that uses different pupil aperture mask in the encoding lens to encrypt different images. Based on this approach multiple encryption is achieved by changing the pupil aperture arrangement of the optical system among exposures. In addition to the classical speckle phase mask, the geometrical parameters characterizing the apertures are introduced to increase the system security. Even when an illegal user steals the speckle phase mask, the system cannot be broken into without the correct pupil geometrical parameters. The experimental set-up is based on a volume photorefractive BSO crystal as storing device. Information retrieval is done via a phase conjugation operation. We also have to stress that the multiple storage under this scheme, is only possible with the help of the aperture mask. Simulation and experimental results are further introduced to verify the proposed method.     

Trace Functionals for a Class of Pseudo-Differential Operators in R n

In this paper we define trace functionals on the algebra of pseudo-differential operators with cone-shaped exits to infinity. Furthermore, we improve the Weyl formula on the asymptotic distribution of eigenvalues and make use of it in order to establish inclusion relations between the interpolation normed ideals of compact operators in L ²(R ⁿ ) and the above operator classes.