Structural and optical properties of lead-boro-tellurrite glasses induced by gamma-ray.

Spectrophotometric studies of lead borotellurite glasses were carried out before and after gamma irradiation exposure. The increasing peak on the TeO(4) bi-pyramidal arrangement and TeO(3+1) (or distorted TeO(4)) is due to augmentation of irradiation dose which is attributed to an increase in degree of disorder of the amorphous phase. The structures of lead tellurate contain Pb(3)TeO(6) consisting of TeO(3) trigonal pyramid connected by PbO(4) tetragonal forming a three-dimensional network. The decrease of glass rigidity is due to irradiation process which is supported by the XRD diffractograms results. The decreasing values of absorption edge indicate that red shift effect occur after irradiation processes. A shift in the optical absorption edge attributed to an increase of the conjugation length. The values of optical band gap, E(opt) were calculated and found to be dependent on the glass composition and radiation exposure. Generally, an increase and decrease in Urbach's energy can be considered as being due to an increase in defects within glass network.

N-[(2,6-Di-ethyl-phen-yl)carbamo-thio-yl]-2,2-di-phenyl-acetamide.

In the title compound, C25H26N2OS, the diethyl-substituted benzene ring forms dihedral angles of 67.38 (9) and 55.32 (9)° with the terminal benzene rings. The mol-ecule adopts a trans-cis conformation with respect to the orientations of the di-phenyl-methane and 1,3-di-ethyl-benzene groups with respect to the S atom across the C-N bonds. This conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, pairs of N-H⋯S hydrogen bonds link the mol-ecules into inversion dimers, forming R 2 (2)(6) loops. The dimer linkage is reinforced by a pair of C-H⋯S hydrogen bonds, which generate R 2 (2)(8) loops. Weak C-H⋯π and π-π [centroid-centroid seperation = 3.8821 (10) Å] inter-actions also occur in the crystal structure.

2,2-Diphenyl-N-{[2-(tri-fluoro-meth-yl)phen-yl]carbamo-thio-yl}acetamide.

The title mol-ecule, C22H17F3N2OS, adopts a trans-cis conformation with respect to the positions of the carbonyl and tri-fluoro-methyl-benzene groups against the thio-carbonyl group across the C-N bonds. The mol-ecular structure is stabilized by an intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif. The tri-fluoro-methyl-substituted benzene ring forms dihedral angles of 66.05 (9) and 47.19 (9)° with the terminal phenyl rings and is twisted from the O=C-N-(C=S)-N carbonyl-thio-urea plane [maximum deviation = 0.0535 (12) Å], making a dihedral angle of 63.59 (8)°. In the crystal, N-H⋯O and C-H⋯F hydrogen bonds link the mol-ecules into a layer parallel to the bc plane. A C-H⋯π inter-action is also observed.

N-[(3-Ethyl-phen-yl)carbamo-thio-yl]-2,2-di-phenyl-acetamide.

In the title mol-ecule, C23H22N2OS, the di-phenyl-acetyl and ethyl-benzene groups adopt a trans-cis conformation, respectively, with respect to the S atom across the (S=)C-N bonds. This conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond and a weak C-H⋯S hydrogen bond. The ethyl-substituted benzene ring forms dihedral angles of 87.53 (15) and 73.94 (15)° with the phenyl rings. In the crystal, N-H⋯O hydrogen bonds link mol-ecules into chains along [100]. A weak C-H⋯π inter-action is also observed.

Monte Carlo simulation of gold nanoparticles for X-ray enhancement application.

BACKGROUND: Gold nanoparticles (Au NPs) are regarded as potential agents that enhance the radiosensitivity of tumor cells for theranostic applications. To elucidate the biological mechanisms of radiation dose enhancement effects of Au NPs as well as DNA damage attributable to the inclusion of Au NPs, Monte Carlo (MC) simulations have been deployed in a number of studies. SCOPE OF REVIEW: This review paper concisely collates and reviews the information reported in the simulation research in terms of MC simulation of radiosensitization and dose enhancement effects caused by the inclusion of Au NPs in tumor cells, simulation mechanisms, benefits and limitations. MAJOR CONCLUSIONS: In this review, we first explore the recent advances in MC simulation on Au NPs radiosensitization. The MC methods, physical dose enhancement and enhanced chemical and biological effects is discussed, followed by some results regarding the prediction of dose enhancement. We then review Multi-scale MC simulations of Au NP-induced DNA damages for X-ray irradiation. Moreover, we explain and look at Multi-scale MC simulations of Au NP-induced DNA damages for X-ray irradiation. GENERAL SIGNIFICANCE: Using advanced chemical module-implemented MC simulations, there is a need to assess the radiation-induced chemical radicals that contribute to the dose-enhancing and biological effects of multiple Au NPs.

Gold nanoparticles-based photothermal therapy for breast cancer.

AuNPs-mediated photothermal therapy (PTT) is gaining popularity in both laboratory research and medical applications. It has proven clear advantages in breast cancer therapy over conventional thermal ablation because of its easily-tuned features of irradiation light with inside hyperthermia ability. Notwithstanding this significant progress, the therapeutic potential of AuNPs-mediated PTT in cancer treatments is still impeded by several challenges, including inherent non-specificity, low photothermal conversion effectiveness, and the limitation of excitation light tissue penetration. Given the rapid progress of AuNPs-mediated PTT, we present a comprehensive overview of significant breakthroughs in the recent advancements of AuNPs for PTT, focusing on breast cancer cells. With the improvement of chemical synthesis technology, AuNPs of various sizes and shapes with desired properties can be synthesized, allowing breast cancer targeting and treatment. In this study, we summarized the different sizes and features of four major types of AuNPs in this review: Au nanospheres, Au nanocages, Au nanoshells, and Au nanorods, and explored their benefits and drawbacks in PTT. We also discussed the diagnostic, bioconjugation, targeting, and cellular uptake of AuNPs, which could improve the performance of AuNP-based PTT. Besides that, potential challenges and future developments of AuNP-mediated PTT for clinical applications are discussed. AuNP-mediated PTT is expected to become a highly promising avenue in cancer treatment in the near future.

4-tert-Butyl-N-[(2,6-dimethyl-phen-yl)carbamothio-yl]benzamide.

The asymmetric unit of the title compound, C(20)H(24)N(2)OS, consists of two crystallographically independent mol-ecules. In each mol-ecule, an intra-molecular N-H⋯O hydrogen bond forms an S(6) ring motif. The dihedral angles between the terminal benzene rings in the two mol-ecules are 75.52 (7) and 42.80 (7)°. In the crystal, inter-molecular N-H⋯S inter-actions link the mol-ecules into a chain along the c axis.

Microbial transformation of mesterolone.

The microbial transformation of mesterolone (= (1alpha,5alpha,17beta)-17-hydroxy-1-methylandrostan-3-one; 1), by a number of fungi yielded (1alpha,5alpha)-1-methylandrostane-3,17-dione (2), (1alpha,3beta,5alpha,17beta)-1-methylandrostane-3,17-diol (3), (5alpha)-1-methylandrost-1-ene-3,17-dione (4), (1alpha,5alpha,15alpha)-15-hydroxy-1-methylandrostane-3,17-dione (5), (1alpha,5alpha,6alpha,17beta)-6,17-dihydroxy-1-methylandrostan-3-one (6), (1alpha,5alpha,7alpha,17beta)-7,17-dihydroxy-1-methylandrostan-3-one (7), (1alpha,5alpha,11alpha,17beta)-11,17-dihydroxy-1-methylandrostan-3-one (8), (1alpha,5alpha,15alpha, 17beta)15,17-dihydroxy-1-methylandrostan-3-one (9), and (5alpha,15alpha,17beta)-15,17-dihydroxy-1-methylandrost-1-en-3-one (10). Metabolites 5-10 were found to be new compounds. All metabolites, except 2, 3, 6, and 7, exhibited potent anti-inflammatory activity. The structures of these metabolites were characterized on the basis of spectroscopic studies, and the structure of 5 was also determined by single-crystal X-ray-diffraction analysis.