Selenium-capped cyclic peptide nanoparticles for penicillamine drug delivery: A DFT Study

43-50Using a model for performance of penicillamine (PCA) anti-cancer drug on selenium-cyclic peptide nanoparticle (CPSeNP), 11 noncovalent configurations have been investigated. Se8 ring model and cyclooctaglycine have been used for selenium nanoparticle (SeNP) and cyclic peptide (CP), respectively. Binding energies, quantum molecular descriptors and solvation energies have been studied in gas phase and water at M06-2X /6-31G** level of theory. The calculated energies represent the high-energy stability of CPSeNP/PCA 1-11 configurations. Solvation energies showed that drug solubility increases, which is a major factor for their use in drug delivery. Regarding to quantum molecular descriptors such as hardness and electrophilic power, the drug reactivity increases in the vicinity of SeNP. The QTAIM analysis revealed that intramolecular interaction Se-L (L =O, H , S, C , N) plays an important role in the system. Se-L interaction in all configurations is relevant to weak interactions. The configurations that PCA drug is located in parallel with the carrier (CPSeNP) are more stable than penicillamine-CP or penicillamine-SeNP systems

Sonochemical synthesis and characterization of a novel hetro-binuclear metal organic nano polymer based on picolinic acid ligand

Nanoparticles of one new lead and K coordination polymer (CP), {[Pb(pyc)(N)K].½HO} (1) Hpyc = picolinic acid ligand, has been synthesized by use of a sonochemical process and characterized by scanning electron microscopy (SEM), X-ray powder diffraction (XRPD), Fourier transform infrared spectroscopy (FTIR) spectroscopy and elemental analyses. The single crystal X-ray data of compound 1 imply that the Pb ion is seven coordinated. The thermal stability of compound 1 has been studied by thermogravimetric (TG) and differential scanning calorimetry (DSC). The role of temperature, reaction time and ultrasound irradiation power on the size and morphfology of the nano-structured compound obtained from 1, have been investigated. Results indicate that an increase of temperature and sonication power and a decrease in time reaction led to a decrease of particle size

Sonochemical synthesis of a novel nanoscale 1D lead(II) [Pb2(L)2(I)4]n coordination Polymer, survey of temperature, reaction time parameters

One new lead(II) coordination supramolecular complex (CSC) (1D), [Pb(L)(I)], L = CHN (1-methyl imidazole), has been synthesized under different experimental conditions. Micrometric crystals (bulk) or nano-sized materials have been obtained depending on using the branch tube method or sonochemical irradiation. All materials have been characterized by scanning electron microscopy (SEM), powder X-ray diffraction (PXRD) and FT-IR spectroscopy. Single crystal X-ray analyses on complex 1 showed that Pb ion is 4-coordinated. Topological analysis shows that the complex 1 is 2,3,5C2 net. Finally, the role of reaction time and temperature on the growth and final morphology of the structures obtained by sonochemical irradiation have been studied

A novel 3D pillar-layered metal-organic framework: Pore-size-dependent catalytic activity and CO2/N-2 affinity

The structure-activity relationship plays the main role in the applicability of Metal-organic Frameworks (MOFs) in different areas including catalysis. Regarding to this herein a novel pillar-layered MOF (TMU-52) that is isostructural to our recently reported TMU-25 is introduced. The structure of this framework was analyzed using X-ray crystallography, FT-IR spectroscopy, Thermogravimetric and elemental analyses. According to the similar organic and inorganic backbone, a comparative study was done on catalytic manner of TMU-25 and TMU-52 toward in aldol-type condensation reaction. TMU-52 was designed through replacing the biphenyl core in the pillar linker of TMU-25 with phenyl group as a better candidate heterogeneous catalysis. The selectivity of the TMU-52 was higher owing to its narrower channels. CO2/N-2 affinity of these structures was also investigated

Sonochemical Syntheses of a One-Dimensional Mg(II) Metal-Organic Framework: A New Precursor for Preparation of MgO One-Dimensional Nanostructure

Nanostructure of a MgII metal-organic framework (MOF), {[Mg(HIDC)(H2O)2]·1.5H2O}n (1) (H3IDC = 4,5-imidazoledicarboxylic acid), was synthesized by a sonochemical method and characterized by scanning electron microscopy, X-ray powder diffraction, IR spectroscopy, and elemental analyses. The effect of concentration of starting reagents on size and morphology of nanostructured compound 1 has been studied. Calcination of the bulk powder and nanosized compound 1 at 650°C under air atmosphere yields MgO nanostructures. Results show that the size and morphology of the MgO nanoparticles are dependent upon the particles size of compound 1

Sonochemical synthesis of two novel Pb(II) 2D metal coordination polymer complexes : new precursor for facile fabrication of lead(II) oxide/bromide micro-nanostructures

Two new lead(II) coordination polymer complexes (CSCs) (2D), [Pb(L)(Br)]·HO (1), [Pb(HL)(L)(HO)]·HO (2), where L = CHNO (2-pyridinecarboxylic acid) and L = CHO (1,3,5-tricarboxylic acid), have been synthesized under different experimental conditions. Micrometric crystals (bulk) or microsized materials have been obtained depending on using the branch tube method or sonochemical irradiation. All materials have been characterized by scanning electron microscopy (SEM), powder X-ray diffraction (PXRD) and FT-IR spectroscopy. Single crystal X-ray analyses on complexes 1 and 2 shows that Pb ions are 8-coordinated, 7 and 9-coordinated, respectively. Topological analysis shows that the compound 1 and 2 are 4,6L26 and bnn net, respectively. However, neither the shape nor the morphology is maintained, showing the role of sonochemistry to modulate both morphology and dimensions of the resulting crystalline material, independently of whether we have a 2D coordination polymer (CP). Finally, micro structuration of lead(II) bromide oxide and lead(II) oxide have been prepared by calcination of two different lead (II) CPs at 700 °C that were characterized by SEM and XRD

Selenium-capped cyclic peptide nanoparticles for penicillamine drug delivery: A DFT Study

Using a model for performance of penicillamine (PCA) anti-cancer drug on selenium-cyclic peptide nanoparticle (CPSeNP), 11 noncovalent configurations have been investigated. Se8 ring model and cyclooctaglycine were used for selenium nanoparticle (SeNP) and cyclic peptide (CP), respectively. Binding energies, quantum molecular descriptors and solvation energies were studied in gas phase and water at M06-2X /6-31G** level of theory. The calculated energies represent the high-energy stability of CPSeNP/PCA 1-11 configurations. Solvation energies showed that drug solubility increases, which is a major factor for their use in drug delivery. Regarding to quantum molecular descriptors such as hardness and electrophilic power, the drug reactivity increases in the vicinity of SeNP. The QTAIM analysis revealed that intramolecular interaction Se-L (L =O, H , S, C , N) plays an important role in the system. Se-L interaction in all configurations is relevant to weak interactions. The configurations that PCA drug is located in parallel with the carrier (CPSeNP) are more stable than penicillamine-CP or penicillamine-SeNP systems