An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution

Structural and dynamical properties of Zn(II) in aqueous solution were investigated, based on an ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation at double-zeta Hartree-Fock quantum mechanical level including the first and second hydration shells into the QM region. The inclusion of the second shell in the QM region resulted in significant changes in the properties of the hydrate. The first shell coordination number was found to be 6, the second shell consists of approximately 14 water molecules. The structural properties were determined in terms of RDF, ADF, tilt and theta angle distributions, while dynamics were characterized by mean ligand residence times, ion-ligand stretching frequencies and the vibrational and librational motions of water ligands.     

Cerium(III)-Catalyzed Synthesis of Schiff Bases: A Green Approach

The reaction of primary aromatic amines with aryl aldehydes is found to be catalyzed by cerium chloride heptahydrate under solvent-free conditions to give the corresponding Schiff bases in good yields.     

Free Radicals as a Double-Edged Sword: The Cancer Preventive and Therapeutic Roles of Curcumin

Free radicals, generally composed of reactive oxygen species (ROS) and reactive nitrogen species (RNS), are generated in the body by various endogenous and exogenous systems. The overproduction of free radicals is known to cause several chronic diseases including cancer. However, increased production of free radicals by chemotherapeutic drugs is also associated with apoptosis in cancer cells, indicating the dual nature of free radicals. Among various natural compounds, curcumin manifests as an antioxidant in normal cells that helps in the prevention of carcinogenesis. It also acts as a prooxidant in cancer cells and is associated with inducing apoptosis. Curcumin quenches free radicals, induces antioxidant enzymes (catalase, superoxide dismutase, glutathione peroxidase), and upregulates antioxidative protein markers–Nrf2 and HO-1 that lead to the suppression of cellular oxidative stress. In cancer cells, curcumin aggressively increases ROS that results in DNA damage and subsequently cancer cell death. It also sensitizes drug-resistant cancer cells and increases the anticancer effects of chemotherapeutic drugs. Thus, curcumin shows beneficial effects in prevention, treatment and chemosensitization of cancer cells. In this review, we will discuss the dual role of free radicals as well as the chemopreventive and chemotherapeutic effects of curcumin and its analogues against cancer.     

Antimicrobial and antitumor activities of 1,2,4‐triazoles/polypyrrole chitosan core shell nanoparticles

Combination of natural biodegradable polymer with a synthetic polymer offers excellent properties for the support in drug delivery system. For this purpose, biodegradable conductive nanoparticle polypyrrole based on chitosan (PPC) has been prepared via oxidative polymerization of pyrrole in presence of chitosan using FeCl₃ as oxidant in acidic medium and used as a carrier for 1,2,4‐triazoles. The resultant nanoparticles were characterized by X‐ray diffraction, Fourier transform infrared analysis, transmission electron microscopy, scanning electron microscopy, and thermal gravimetric analysis. The results indicate that spherical nanoparticle of average diameter 52 ± 8 nm was successfully prepared. The spherical particles were composed of dark sphere surrounded by grey shell. A circumferential dark ring is observed in the shell after loading 1,2,4‐triazoles into PPC nanoparticles. The loaded triazoles were released almost linearly against time in a sustained fashion into different pH media. The mechanism of triazoles release was determined using different kinetics equations. The antibacterial activities against the gram‐negative and gram‐positive bacteria were examined. Furthermore, the antitumor activity of PPC nanoparticles loaded 1,2,4‐triazoles was also examined against Ehrlich ascites carcinoma cells and breast cancer cell line (MCF7). Polypyrrole chitosan loaded nanoparticles exhibited higher antitumor activity than 1,2,4‐triazoles.     

A Robust Wearable Point-of-Care CNT-Based Strain Sensor for Wirelessly Monitoring Throat-Related Illnesses

Point-of-care testing (POC) has the ability to detect chronic and infectious diseases early or at the time of occurrence and provide a state-of-the-art personalized healthcare system. Recently, wearable and flexible sensors have been employed to analyze sweat, glucose, blood, and human skin conditions. However, a flexible sensing system that allows for the real-time monitoring of throat-related illnesses, such as salivary parotid gland swelling caused by flu and mumps, is necessary. Here, for the first time, a wearable, highly flexible, and stretchable piezoresistive sensing patch based on carbon nanotubes (CNTs) is reported, which can record muscle expansion or relaxation in real-time, and thus act as a next-generation POC sensor. The patch offers an excellent gauge factor for in-plane stretching and spatial expansion with low hysteresis. The actual extent of muscle expansion is calculated and the gauge factor for applications entailing volumetric deformations is redefined. Additionally, a bluetooth-low-energy system that tracks muscle activity in real-time and transmits the output signals wirelessly to a smartphone app is utilized. Numerical calculations verify that the low stress and strain lead to excellent mechanical reliability and repeatability. Finally, a dummy muscle is inflated using a pneumatic-based actuator to demonstrate the application of the affixed wearable next-generation POC sensor.     

Synthesis, biodistribution and evaluation of 99mTc-sitafloxacin kit: a novel infection imaging agent

Radiosynthesis of ^99mTc-sitafloxacin (^99mTc-STF) complex and its efficacy as a potential infection imaging agent was evaluated. Effect of sitafloxacin (STF) concentration, sodium pertechnetate (Na^99mTcO₄), stannous chloride dihydrate (SnCl₂·2H₂O), and pH on the % radiochemical purity yield (RCP) of ^99mTc-STF complex was studied. A stable ^99mTc-STF complex up to 120 min with maximum %RCP yield was observed by mixing 2 mg of STF with 3 mCi of Na^99mTcO₄ and 150 μL of SnCl₂·2H₂O (1 μg/μL in 0.01 N HCl) at a pH 5.5. Artificially infected rats with Staphylococcus aureus were used for studying the biodistribution behavior of the ^99mTc-STF complex. After 30 min of the intravenous (I.V.) administration of the ^99mTc-STF complex, 7.50 ± 0.10% was absorbed in the infected thigh of the rats and the uptake gradually increased to 18.50 ± 0.20% within 90 min. Rabbits with artificially induced infection were used for evaluating the scintigraphic accuracy. Higher uptake in the infected thigh was observed after 2 h of I.V. administration of the ^99mTc-STF complex. Target to non-target organ ratio of the % absorbed dose incase of infected/normal muscle was 6.82 ± 0.40, 17.11 ± 0.60, and 23.13 ± 1.00% at 30, 60 and 90 min of administration. Stable and higher %RCP, higher uptake in the infected thigh, and spectral studies, recommend the ^99mTc-STF for routine infection imaging.     

Chromatographic analysis of ledipasvir and sofosbuvir: New treatment for chronic hepatitis C infection with application to human plasma

Sofosbuvir (SOF) and ledipasvir (LED) are recently approved and coformulated as directly acting antiviral agents used for treatment of hepatitis C virus (HCV). A reversed phase high performance liquid chromatography - diode array detector (RP-HPLC/DAD) method was developed and validated for the first time for the analysis of newly formulated anti-HCV combination, in pure form, pharmaceutical formulation and in human plasma. In the developed method, separation was performed on Zorbax® Eclipse C18 column using a gradient mixture of acetonitrile–water as a mobile phase and scanning was performed at 260?nm (for SOF) and 330?nm (for LED). The two drugs were completely separated from each other and from plasma, where plasma peak appeared at 2.76?±?0.05?min, SOF at 4.25?±?0.05, and LED at 7.35?±?0.05. The developed method showed high sensitivity, the drugs showed linearity in the range of 1–45?µg/mL for both pure form and spiked human plasma. Three freeze–thaw cycles were performed separately at two different temperatures, ?8 and ?20°C. No significant loss of the studied drugs were observed during repeated thawing and freezing. Validation parameters such as accuracy, precision, robustness, and ruggedness were tested in compliance with USP recommendations, where acceptable results were obtained. Applying to pharmaceutical formulation showed no interference from tablet excipients.