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Aim: This report proposes using the Hill model to assess the benchmark dose, the 50% lethal dose, the cooperativity and the dissociation constant while analyzing cell viability data using nanomaterials to evaluate the antitumor potential while combined with radiofrequency therapy. Materials & methods: A nanocomposite was synthesized (graphene oxide-polyethyleneimine-gold) and the viability was evaluated using two tumor cell lines, namely LLC-WRC-256 and B16-F10. Results: Our findings demonstrated that while the nanocomposite is biocompatible against the LLC-WRC-256 and B16-F10 cancer cell lines in the absence of radiofrequency, the application of radiofrequency enhances the cell toxicity by orders of magnitude. Conclusion: This result points to prospective studies with the tested cell lines using tumor animal models.

Radiofrequency ablation (RFA) is a treatment for liver tumors with advantages over the traditional treatment of surgical resection. This procedure has the shortest recovery time in early stage tumors. The objective of this study is to parameterize the impedance curve of the RFA procedure in an ex vivo model by defining seven parameters (t1/2, tminimum, tend, Zinitial, Z1/2, Zminimum and Zend). Based on these parameters, three performance indices are defined: one to identify the magnitude of impedance curve asymmetry (δ), one Drop ratio (DR) describing the percentage of impedance decrease until the minimum impedance point is reached, and Ascent Ratio (AR) describing the magnitude of increase in impedance from the minimum impedance point to its maximum point. Fifty ablations were performed in a bovine ex vivo model to measure and evaluate the proposed parameters and performance index. The results show that the groups had an average δ of 29.02%, DR of 22.41%, and AR of 545.33% for RFA without the use of saline or deionized solutions. The saline solution and deionized water-cooled groups indicated the correlation of performance indices δ, DR, and AR with the obtained final ablation volume. Therefore, by controlling these parameters and indices, lower recurrence is achieved., Competing Interests: The authors have declared that no competing interests exist.

The first-order hyperpolarizability of π-conjugated organic molecules is of particular interest for the fabrication of electro-optical modulators. Thus, we investigated the relationship between the molecular structure and the incoherent second-order nonlinear optical response (β HRS ) of four salicylidene derivatives (salophen, [Zn(salophen)(OH 2 )], 3,4-benzophen, [Zn(3,4-benzophen)(OH 2 )]) dissolved in DMSO. For that, we employed the Hyper-Rayleigh Scattering technique with picosecond pulse trains. Our experimental results pointed out dynamic β HRS values between 32.0 ± 4.8 × 10 -30 cm 5 /esu and 58.5 ± 8.0 × 10 -30 cm 5 /esu at 1064 nm, depending on the molecular geometry of the salicylidene molecules. More specifically, the outcomes indicate a considerable increase of β HRS magnitude (∼30%) when in the ligands are incorporated the Zn(II) ion. We ascribed such results to the rise of the planarity of the π-conjugated backbone of the chromophores caused by the Zn(II). Furthermore, we observed an increase of ∼50% in dynamic β HRS when there is a replacement of one hydrogen atom (salophen molecule) by an acetophenone group (3,4-benzophen). This result is related to the increase of the effective π-electron number and the higher charge transfer induced at the excited state. All these findings were interpreted and supported in the light of time-dependent density functional theory (DFT) calculations. Solvent effects were considered in the quantum chemical calculations using the integral equation formalism variant of the polarizable continuum model.

Five chalcone-based molecules denominated by C-3 ((E)-1-(4-methoxyphenyl)-3-phenylprop-2-en-1-one), C-4 ((E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one), C-5 ((E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one), C-6 ((E)-3-(naphthalen-1-yl)-1-phenylprop-2-en-1-one) and C-7 ((E)-1-(4-methoxyphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one) were synthesized by Claisen-Schmidt reaction in solution of NaOH in water/ethanol 2:1. The aldehydes used were benzaldehyde, anisaldehyde, and β-naphthaldehyde, while the used ketones were acetophenone, p-methoxyacetophenone, and 3,4-methylenedioxyacetophenone. Z-scan and hyper-Rayleigh scattering techniques were used to study the nonlinear optical properties of these compounds in dichloromethane medium. By using Z-scan technique with femtosecond pulses, two-photon absorption cross-sections (σ TPA ) were determined, while the first molecular electronic hyperpolarizabilities (β HRS ) were evaluated by the hyper-Rayleigh scattering technique, with picosecond pulses. From the recorded two-photon absorption spectra, it was identified that compound C-7 presented the highest σ TPA , regarding the HOMO-LUMO transition, with a value of 40 GM, while C-6 achieved the lowest value for the same transition with 13 GM. Concerning the values of the first molecular hyperpolarizability, compound C-4 presented the highest value, 38 × 10 -30  cm 4 statvolt -1 , while C-3 presented the lowest β HRS value of about 16 × 10 -30  cm 4 statvolt -1 . Time-dependent density functional theory calculations were used to simulate the one- and two-photon absorption spectra, as well to predict the theoretical value of β HRS in dichloromethane and vacuum medium., (Copyright © 2019 Elsevier B.V. All rights reserved.)

In this work, we report the experimental and theoretical first molecular electronic hyperpolarizability ( β HRS ) of eleven π-conjugated oxazoles compounds in toluene medium. The Hyper-Rayleigh Scattering (HRS) technique allowed the determination of the experimental dynamic β HRS values, by exciting the compounds with a picosecond pulse trains from a Q-switched and mode-locked Nd:YAG laser tuned at 1064 nm. Theoretical predictions based on time-dependent density functional theory level using the Gaussian 09 program package were performed with three different functionals (B3LYP, CAM-B3LYP, and M06-2X), to calculate both static and dynamic theoretical β HRS values. Good accordance was found between the experimental and theoretical values, in particular for the CAM-B3LYP and M06-2X functionals., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

The intramolecular cooperative effect in branched molecules is a consequence of the interaction and extent of electronic coupling among the different axes of charge transfer. Such an effect is the key to obtain remarkable nonlinear optical response in molecular systems. Here we show that triphenylamine derivative molecules containing only two branches present the strongest electronic interaction between them at the excited state, generating exponential enhancement of the 2PA cross section. The primary factor for such behavior was ascribed to the substantial extent and interaction of the π-electron delocalization promoted by the strong electron-donating and acceptor antisymmetrical groups present in each branch. However, for the three-branch molecules we observed an anticooperative effect, i.e., the 2PA cross section decreases as compared to the one-branch structure as we normalized the signal by the effective π-electron number in each molecule.

Objective: The recurrence rate in the treatment of liver tumors using radio frequency ablation (RFA) is often related to incomplete tissue necrosis and consequently the limitation in the ablation volume. This paper proposes an ablation protocol combined with the infusion of saline solution and deionized water aiming at achieving a time displacement in the roll-off occurrence and consequently increasing the volume of ablation., Methods: An infusion of saline solution and deionized water at 5 and 23  ° C was performed to evaluate the influence of these liquids on the RFA procedure in ex vivo bovine liver pieces. The obtained results were used to propose a mathematical model of the roll-off phenomenon by means of the system identification techniques., Results: The RFA combined with the infusion of saline solution 0.9% at 5  ° C presented optimal results, with a time delay of the roll-off occurrence in 27.8% compared to pure RFA ( p = 0.002) and an increase in the necrotic volume of 51.2% ( p = 0.0002). Two Box-Jenkins models were obtained to describe the roll-off phenomenon: 1) pure RFA; and 2) RFA combined with the saline solution 0.9% at 5  ° C., Conclusion: The RFA therapy combined with the saline solution 0.9% at 5  ° C increases the time range to the roll-off occurrence, leading to higher necrosis volumes in ex vivo bovine liver samples. The development of a mathematical model to describe the roll-off behavior demonstrated that the transient response is improved by the infusion of the saline solution 0.9% at 5  ° C.

Chalcones and their derivatives exhibit numerous pharmacological activities such as antibacterial, antifungal, cytotoxic, antinociceptive and anti-inflammatory. Recently, they have been assessed aiming for novel application in nonlinear optics and in the treatment of immune diseases and cancers. In this study, we investigate the optical properties of synthetic chalcona 1E,4E-1-(4-chlorophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CAB7β) and its antiangiogenic potential using the chorioallantoic membrane (CAM) with the S180 sarcoma cell line. Experimental and theoretical results show intense absorption in the UVA-UVC region, which is associated with a π → π* transition with intramolecular charge transfer from the trimethyl-cyclohexen-1-yl ring to the chlorophenyl ring. Quantum chemical calculations of the first hyperpolarizability, accounting for both solvent and frequency dispersion effects, are in very good concordance with hyper-Rayleigh scattering measurements. In addition, two-photon absorption allowed band centered at 650 nm was observed. Concerning antiangiogenic activity, CAB7β causes a significant reduction in the total number, junctions, length and caliber of blood vessels stimulated by S180 cells reducing the presence of blood vessels, inflammatory cells and others elements related to angiogenic process. It is found that CAB7β is a versatile compound and a promising candidate for linear and nonlinear optical applications, in therapy against sarcoma and phototherapy., (Copyright © 2018 Elsevier B.V. All rights reserved.)

Objective: To analyze the prevalence of anatomical variations of celiac arterial trunk (CAT) branches and hepatic arterial system (HAS), as well as the CAT diameter, length and distance to the superior mesenteric artery., Materials and Methods: Retrospective, cross-sectional and predominantly descriptive study based on the analysis of multidetector computed tomography images of 60 patients., Results: The celiac trunk anatomy was normal in 90% of cases. Hepatosplenic trunk was found in 8.3% of patients, and hepatogastric trunk in 1.7%. Variation of the HAS was observed in 21.7% of cases, including anomalous location of the right hepatic artery in 8.3% of cases, and of the left hepatic artery, in 5%. Also, cases of joint relocation of right and left hepatic arteries, and trifurcation of the proper hepatic artery were observed, respectively, in 3 (5%) and 2 (3.3%) patients. Mean length and caliber of the CAT were 2.3 cm and 0.8 cm, respectively. Mean distance between CAT and superior mesenteric artery was 1.2 cm (standard deviation = 4.08). A significant correlation was observed between CAT diameter and length, and CAT diameter and distance to superior mesenteric artery., Conclusion: The pattern of CAT variations and diameter corroborate the majority of the literature data. However, this does not happen in relation to the HAS.

This paper reports on the static and dynamic first-order hyperpolarizabilities of a class of push-pull octupolar triarylamine derivatives dissolved in toluene. We have combined hyper-Rayleigh scattering experiment and the coupled perturbed Hartree-Fock method implemented at the Density Functional Theory (DFT) level of theory to determine the static and dynamic (at 1064 nm) first-order hyperpolarizability (βHRS) of nine triarylamine derivatives with distinct electron-withdrawing groups. In four of these derivatives, an azoaromatic unit is inserted and a pronounceable increase of the first-order hyperpolarizability is reported. Based on the theoretical results, the dipolar/octupolar character of the derivatives is determined. By using a polarizable continuum model in combination with the DFT calculations, it was found that although solvated in an aprotic and low dielectric constant solvent, due to solvent-induced polarization and the frequency dispersion effect, the environment substantially affects the first-order hyperpolarizability of all derivatives investigated. This statement is supported due to the solvent effects to be essential for the better agreement between theoretical results and experimental data concerning the dynamic first-order hyperpolarizability of the derivatives. The first-order hyperpolarizability of the derivatives was also modeled using the two- and three-level models, where the relationship between static and dynamic first hyperpolarizabilities is given by a frequency dispersion model. Using this approach, it was verified that the dynamic first hyperpolarizability of the derivatives is satisfactorily reproduced by the two-level model and that, in the case of the derivatives with an azoaromatic unit, the use of a damped few-level model is essential for, considering also the molecular size of such derivatives, a good quantitative agreement between theoretical results and experimental data to be observed.