Chemoinformatic Approaches in the Study of Fluralaner and Afoxolaner-mediated Inhibition of l-glutamate-gated Chloride Channels

This work showcased the chemoinformatic study of isoxazoline ectoparasiticides: Fluralaner (FLU) and Afoxolaner (AFO) interactions with l-glutamate-gated chloride channels (3RHW). In order to evaluate inhibition thermodynamics, computational approaches such as molecular docking were employed. Results evidenced that FLU-3RHW highest scoring pose presented lower Gibbs free energy and henceforth, lower Ki values than AFO-3RHW. The findings herein reported suggest therefore that computational methods might be useful to study the thermodynamic features of ectoparasiticides used in veterinary care, what might shed further light on their chemical and pharmacological properties

Investigation of Cyclobenzaprine Interactions with P450 Cytochromes CYP1A2 and CYP3A4 through Molecular Docking Tools

Cyclobenzaprine (CBP) is a centrally acting muscle relaxant whose myriad of therapeutic applications imply the need of better understanding its pharmacokinetics and thermodynamics. Henceforth, this work was concerned with an in silico investigation of CBP main metabolizers in the human organism, namely CYP1A2 and CYP3A4. For this purpose, computational methods were employed, such as molecular docking and other semi-empirical approaches. Results evidenced that the model herein depicted for CBP-CYP1A2 may not reproducibly represent the physiological interaction between CBP and this enzyme. Moreover, CBP-CYP3A4 docking results evidence thermodynamic feasibility of the molecular docking model and were further corroborated by literature, what may reproducibly represent a possible interaction between CBP and this macromolecule

Predictive Modelling to Study the Electrochemical Behaviour of PdO, TiO2 and Perovskite-Type LaFeO3 Modified Carbon Paste Electrodes

Transition metals are highly sought after in electrode construction due to their eventual electrocatalytic effects. In this context, this work presents the study of several metal oxide modified electrodes focusing in the evaluation of their electrochemical features through voltammetry and Electrochemical Impedance Spectroscopy (EIS). Moreover, a predictive statistical model was also developed using LASSO regression. Henceforth, glassy carbon electrode (GCE) and carbon paste electrode (CPE) were used to establish correlations between the herein studied modifications, namely: PdO@CPE, TiO2@CPE, and LaFeO3@CPE. Results evidence that metal oxide modified electrodes may increase signal detection through electrocatalytic effects, however, the herein developed model evidenced that surface area plays a major role in electrode response through voltammetry

Comercialização, dispensação e prescrição de Nutracêuticos antioxidantes por farmacêuticos: Marketing, dispensing and prescription of antioxidant Nutraceutics by pharmacists

OBJETIVO: O presente estudo busca elencar nutracêuticos comercializados em Drogarias na cidade de Goiânia, Brasil e avaliar o grau de conhecimento do profissional farmacêutico sobre o uso destes produtos, boas práticas de armazenamento, orientações para a dispensação e prescrição farmacêutica. MÉTODOS: Pesquisa quantitativa, observacional do tipo transversal, realizado por meio de um questionário eletrônico distribuído aos farmacêuticos nas farmácias comunitárias, localizadas na região sul em Goiânia- Goiás. No período de 15 de julho a 15 de agosto de 2021. Na ocasião foi realizado a visita e entrevista a 30 farmácias ¬¬nas quais foram entrevistados 30 farmacêuticos. RESULTADOS: Verificamos que os nutracêuticos mais vendidos foram, destacadamente: Propolis (Apis melífera), Maca Peruana (Lepidium meyeni) Alho (Allium sativum), e os indicados/ SEM PRESCRIÇÃO pelo farmacêutico; Propolis, Cranberry (Vaccnium macrocarpom) e Maca Peruana e prescritos Alho, Cha verde (Camellia sinensis) e Açafrão (Curcuma longa). CONCLUSÕES: A resolução nº 586 objetivou permitir aos farmacêuticos habilitados prescrever terapias farmacológicas. Identificamos que 46,7% nunca prescreveu um MIP, e 43,3% nunca prescreveu nutracêuticos, o que ultrapassa 60% dos entrevistados que nunca realizou uma prescrição farmacêutica., observa-se grande número de usuários de nutracêuticos sem o acompanhamento de um profissional habilitado, seja o farmacêutico ou nutricionista.  É importante ressaltar que nenhum dos profissionais avaliados fizeram a prescrição de nutracêuticos. Essa atividade necessita ser implementada, pois embora haja a garantia legal para a realização da prescrição pelo farmacêutico, ainda não se observa na rotina de trabalho do farmacêutico a realização dessa atribuição clínica.&nbsp

Differential pulse voltammetric determination of albendazole and mebendazole in pharmaceutical formulations based on modified sonogel carbon paste electrodes with perovskite-type LaFeO3 nanoparticles.

Benzimidazoles, such as albendazole (AB) and mebendazole (MB), are common anthelmintic agents, widely used throughout the world to combat parasitic diseases. The electroanalytical sensing of AB and MB based on Perovskite-Type LaFeO3 nanoparticles modified sonogel carbon paste electrodes has been reported for the first time. Perovskite-type LaFeO3 nanoparticles were characterized by X-ray diffraction (XRD), fourier transform infrared (FTIR), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The XRD indicates the formation of monophase perovskite LaFeO3 and FT-IR spectrum shows a band at 570 cm-1 which is associated to the formation of lanthanum ferrite. Microscopy images show that the distribution in pore size and shape is not well defined. The particles sizes are found to be above 200 nm. It was found that sonogel carbon paste modified electrodes with Perovskite-type LaFeO3 nanoparticles exhibit higher catalytic activity and sensitivity toward the detection of AB and MB compared to the unmodified electrode. The limits of detection for albendazole and mebendazole were reported to be 0.3 μM and 0.6 μM respectively and the limits of quantification 0.8 μMand 1.7 μMrespectively. The electroanalytical protocol was successfully applied for the sensing of AB and MB in pharmaceutical formulations

Chemoinformatic Approaches in the Study of Fluralaner and Afoxolaner-mediated Inhibition of l-glutamate-gated Chloride Channels

This work showcased the chemoinformatic study of isoxazoline ectoparasiticides: Fluralaner (FLU) and Afoxolaner (AFO) interactions with l-glutamate-gated chloride channels (3RHW). In order to evaluate inhibition thermodynamics, computational approaches such as molecular docking were employed. Results evidenced that FLU-3RHW highest scoring pose presented lower Gibbs free energy and henceforth, lower Ki values than AFO-3RHW. The findings herein reported suggest therefore that computational methods might be useful to study the thermodynamic features of ectoparasiticides used in veterinary care, what might shed further light on their chemical and pharmacological properties

Predictive Modelling to Study the Electrochemical Behaviour of PdO, TiO2 and Perovskite-Type LaFeO3 Modified Carbon Paste Electrodes

Transition metals are highly sought after in electrode construction due their eventual electrocatalytic effects. In this context, this work presents the study of several metal oxide modified electrodes focusing in the evaluation of their electrochemical features through voltammetry and Electrochemical Impedance Spectroscopy (EIS). Moreover, a predictive statistical model was also developed using LASSO regression. Henceforth, glassy carbon electrode (GCE) and carbon paste electrode (CPE) were used to establish correlations between the herein studied modifications, namely: PdO@CPE, TiO2@CPE and LaFeO3@CPE. Results evidence that metal oxide modified electrodes may increase signal detection through electrocatalytic effects, however the herein developed model evidenced that surface area plays a major role in electrode response through voltammetry

Electroanalysis Applied to Compatibility and Stability Assays of Drugs: Carvedilol Study Case

Carvedilol (CRV) is a non-selective blocker of α and β adrenergic receptors, which has been extensively used for the treatment of hypertension and congestive heart failure. Owing to its poor biopharmaceutical properties, CRV has been incorporated into different types of drug delivery systems and this necessitates the importance of investigating their compatibility and stability. In this sense, we have investigated the applicability of several electroanalytical tools to assess CRV compatibility with lipid excipients. Voltammetric and electrochemical impedance spectroscopy techniques were used to evaluate the redox behavior of CRV and lipid excipients. Results showed that Plurol® isostearic, liquid excipient, and stearic acid presented the greatest anode peak potential variation, and these were considered suitable excipients for CRV formulation. CRV showed the highest stability at room temperature and at 50 °C when mixed with stearic acid (7% w/w). The results also provided evidence that electrochemical methods might be feasible to complement standard stability/compatibility studies related to redox reactions

Search for CPCP violation in D0^0→\to KS0^0_\mathrm{S}KS0^0_\mathrm{S} decays in proton-proton collisions at s\sqrt{s} = 13 TeV

International audienceA search is reported for charge-parity D$^0$$\to$ K$^0_\mathrm{S}$K$^0_\mathrm{S}$$CP$ violation in D$^0$$\to$ K$^0_\mathrm{S}$K$^0_\mathrm{S}$ decays, using data collected in proton-proton collisions at $\sqrt{s}$ = 13 TeV recorded by the CMS experiment in 2018. The analysis uses a dedicated data set that corresponds to an integrated luminosity of 41.6 fb$^{-1}$, which consists of about 10 billion events containing a pair of ẖadrons, nearly all of which decay to charm hadrons. The flavor of the neutral D meson is determined by the pion charge in the reconstructed decays D$^{*+}$$\to$ D$^0\pi^+$ and D$^{*-}$$\to$ D$^0\pi^-$. The D$^0$$\to$ K$^0_\mathrm{S}$K$^0_\mathrm{S}$$CP$ asymmetry in D$^0$$\to$ K$^0_\mathrm{S}$K$^0_\mathrm{S}$ is measured to be $A_{CP}$( K$^0_\mathrm{S}$K$^0_\mathrm{S}$) = (6.2 $\pm$ 3.0 $\pm$ 0.2 $\pm$ 0.8)%, where the three uncertainties represent the statistical uncertainty, the systematic uncertainty, and the uncertainty in the measurement of the D$^0$ $\to$ K$^0_\mathrm{S}$K$^0_\mathrm{S}$ $CP$ asymmetry in the D$^0$ $\to$ K$^0_\mathrm{S}\pi^+\pi^-$ decay. This is the first D$^0$ $\to$ K$^0_\mathrm{S}$K$^0_\mathrm{S}$ $CP$ asymmetry measurement by CMS in the charm sector as well as the first to utilize a fully hadronic final state