We report density functional theory (DFT) studies of vibrational modes for benzyltrimethylammonium cations (BeTriMe+) as well as THz, IR and Raman studies of [BeTriMe][M(dca)3(H2O)] (dca = N(CN)2-, dicyanamide; M = Mn2+, Co2+, Ni2+) and their anhydrous analogues. These studies show that the anhydrous BeTriMeMn and BeTriMeNi have the same or very similar structures and loss of water molecules leads to significant changes in the metal-dicyanamide frameworks. In particular, the number of dca modes decreases, suggesting increase of crystal symmetry, probablly related with decrease in the number of non-equivalent dca bridges from two to one. Although it is possible that dehydration leads to a replacement of the coordinate Mn-O (Ni-O) bonds by Mn-N (Ni-N) bonds, wherein N atoms come from the C≡N groups of previously non-bridged dca units, reversibility of the dehydration process indicates that such new bonds are either not formed or are very weak. The anhydrous Mn and Ni compounds undergo similar reversible phase transitions to lower symmetry phases. The driving force for these transitions is most likely ordering of dca linkers but this process is accompanied by weak distortion of the metal-dicyanamide frameworks. In the case of BeTriMeCo, the loss of water molecules also leads to significant changes in the cobalt-dicyanamide framework. However, the structure of this analogue is different from the structures of the Mn and Ni counterparts, the number of unique dca linkers is preserved and the dehydration process is irreversible, suggesting more drastic rearrangement of the metal-dicynamide framework.Peroxynitrite (ONOO-) is one of the species of reactive nitrogen (RNS), which plays an important role in antibacterial activity and signal transduction and other physiological and pathological processes. In this paper, based on the benzyl borate group, a new fluorescent probe capable of detecting ONOO- with high selectivity and sensitivity is designed, and the possible mechanism of the interaction between probe and ONOO- is proposed. The probe shows high fluorescence response to ONOO- in a wide pH range (7.0-11.5). Moreover, the probe exhibit good permeability, and the content of ONOO- in cancer cells and normal cells was successfully monitored.The anticancer activity of a transition metal complex with [Ni(L1)2L2]H2O (where L1 and L2 were acetylacetonato (acac) and 2-aminopyridine (2-ampy), respectively) was evaluated in MKN45 cell line. Methyl thiazolyl tetrazolium (MTT) assay was performed to assess the antitumor capacity of the Ni(II) complex against gastric cancer cell line MKN45. The complexexhibited high in vitro antitumor activity against MKN45 cells with IC50values of 1.99 μM in 48 hrs. The alterations in the structure of cellular biomolecules (proteins, lipids, carbohydrates, and especially DNA) by the Ni(II) complex were confirmed by bio spectroscopic studies. Fourier Transformed Infrared (FTIR) spectroscopy analysis revealed significant differences between untreated and treated MKN45 cell line in the region of glycogen, nucleic acid, amide I and amide II bands (1000, 1100, ~1650, and ~1577 cm-1). The absorption bands 1150 cm-1 and 1020-1025 cm-1 can be assigned to the CO bond of glycogen and other carbohydrates and are significantly overlapped by DNA. The interaction of calf thymus (CT) DNA with Ni(II) complex was explored using absorption spectral method. The UV-visible studies demonstrated that this complex was able to bind with DNA via groove, non-covalent, and electrostatic interactions, and binding constant (Kb) was found to be 3 * 104. Docking simulation and Non Covalent Interaction (NCI) topological analysis were conducted to provide insights into the nature of DNA/complex interactions. The binding affinity and binding stability of complex was validated by 400-ns MD simulations. To implement RBE calculations in treatment planning systems based on the Microdosimetric Kinetic Model (MKM) upon analytical calculations of dose-mean lineal energy (y ). MKM relies on the patterns of energy deposition in sub-nuclear structures called domains, whose radii are cell-specific and need to be determined. The radius of a domain (r ) can be determined from the linear-quadratic (LQ) curves from clonogenic experiments for different cell lines exposed to X-ray and proton beams with known y . In this work, LQ parameters for two different human lung cell lines (H1299 and H460) are used, and y among cells is calculated through an analytical algorithm. Once r is determined, MKM-based calculations of RBE are implemented in a treatment planning system (TPS). Results are compared to those produced by phenomenological models of RBE, such as Carabe and McNamara. Differences between model-based predictions and experimentally determined RBE are analyzed for y =5keV/μm. For the H1299 line, mean differences in RBE are 0.13, -0.29 and -0.27 for our MKM-based calculation, Carabe and McNamara models, respectively. For the H460 line, differences become -0.044, -0.091 and -0.048, respectively. https://www.selleckchem.com/products/usp25-28-inhibitor-az1.html RBE is computed for these models in a simple plan, showing MKM the best agreement with the experimentally obtained RBE, keeping deviations below 0.08. Microdosimetry calculations at the TPS-level provide tools to improve predictions of RBE using the MKM with actual values of y instead of LET. The radius of the characteristic domain needs to be determined to tailor the RBE prediction for each cell or tissue. Microdosimetry calculations at the TPS-level provide tools to improve predictions of RBE using the MKM with actual values of yD instead of LET. The radius of the characteristic domain needs to be determined to tailor the RBE prediction for each cell or tissue. To evaluate the respiratory motion influence on the tridimensional (3D) dose delivery to breast-shaped phantoms using conformal radiotherapy (3D-RT), Field-in Field (FiF), and IMRT planning techniques. This study used breast-shaped phantoms filled with MAGIC-f gel dosimeter to simulate the breast, and an oscillation platform to simulate the respiratory motion. The platform allowed motion in the anterior-posterior direction with oscillation amplitudes of 0.34cm, 0.88cm, and 1.22cm. CT images of the static phantom were used for the 3D-RT, FiF, and IMRT treatment planning. Five phantoms were prepared and irradiated for each planning technique evaluated. Phantom 1 was irradiated static, phantoms 2-4 were irradiated moving with the three different motion amplitudes, and phantom 5 was used as a reference. The 3D dose distributions were obtained by relaxometry of magnetic resonance imaging, and the respiratory motion influence in the doses distribution was accessed by gamma evaluations (3%/3mm/15% threshold) comparing the measurements of the phantoms irradiated under movement with the static ones.