An exploratory in -doped carbon dots as green fluorescence probes for Hg(II) ions detection.

Carbon dots (CDs), as a fascinating carbon nanomaterial, have important applications in various fields due to their unique properties. The physical and chemical properties of CDs can be fine-tuned using heteroatom doping and surface functionalisation. Here, we synthesised N-doped carbon dots (N-CDs) by reacting Citric acid, which serve as the carbon core, with twenty amino acids under microwave irradiation.

Discovery and Design of Radiopharmaceuticals by Methods.

There has been impressive growth in the use of radiopharmaceuticals for therapy, selective toxic payload delivery, and noninvasive diagnostic imaging of disease. The increasing timeframes and costs involved in the discovery and development of new radiopharmaceuticals have driven the development of more efficient strategies for this process. Computer-Aided Drug Design (CADD) methods and Machine Learning (ML) have become more effective over the last two decades for drug and materials discovery and optimization.

Predicting stability constants of transition metals; Y, La, and UO with organic ligands using the 3D-QSPR methodology.

Stability constants prediction plays a critical role in the identification and optimization of ligand design for selective complexation of metal ions in solution. Thus, it is important to assess the potential of metal-binding ligand organic in the complex formation process. However, quantitative structure-activity/property relationships (QSAR/QSPR) provide a time-and cost-efficient approach to predict the stability constants of compounds.

An explorative study on potent Gram-negative specific LpxC inhibitors: CoMFA, CoMSIA, HQSAR and molecular docking.

Pathogenic Gram-negative bacteria are responsible for nearly half of the serious human infections. Hologram quantitative structure-activity relationships (HQSAR), comparative molecular field analysis (CoMFA), and comparative molecular similarity index analysis (CoMSIA) were implemented on a group of 32 of potent Gram-negative LpxC inhibitors. The most effective HQSAR model was obtained using atoms, bonds, donor, and acceptor as fragment distinction.

Antitumor evaluation and 3D-QSAR studies of a new series of the spiropyrroloquinoline isoindolinone/aza-isoindolinone derivatives by comparative molecular field analysis (CoMFA).

In current study, antitumor activity of two series of the newly synthesized spiropyrroloquinoline isoindolinone and spiropyrroloquinoline aza-isoindolinone scaffolds was evaluated against three human breast normal and cancer cell lines (MCF-10A, MCF-7 and SK-BR-3) and compared with cytotoxicity values of doxorubicin and colchicine as the standard drugs. It was found that several compounds were endowed with cytotoxicity in the low micromolar range. Among these two series, compounds 6i, 6j, 6k and 7l, 7m, 7n, 7o containing 3-ethyl-1H-indole moiety were found to be highly effective against both cancer cell lines ranging from [Formula: see text] to [Formula: see text] in comparison with the corresponding analogs.

Nano-QSPR Modelling of Carbon-Based Nanomaterials Properties.

Evaluation of chemical and physical properties of nanomaterials is of critical importance in a broad variety of nanotechnology researches. There is an increasing interest in computational methods capable of predicting properties of new and modified nanomaterials in the absence of time-consuming and costly experimental studies. Quantitative Structure- Property Relationship (QSPR) approaches are progressive tools in modelling and prediction of many physicochemical properties of nanomaterials, which are also known as nano-QSPR.

Aqueous solubility prediction: do crystal lattice interactions help?

Aqueous solubility is a very important physical property of small molecule drugs and drug candidates but also one of the most difficult to predict accurately. Aqueous solubility plays a major role in drug delivery and pharmacokinetics. It is believed that crystal lattice interactions are important in solubility and that including them in solubility models should improve the accuracy of the models.

Capturing the crystal: prediction of enthalpy of sublimation, crystal lattice energy, and melting points of organic compounds.

Accurate computational prediction of melting points and aqueous solubilities of organic compounds would be very useful but is notoriously difficult. Predicting the lattice energies of compounds is key to understanding and predicting their melting behavior and ultimately their solubility behavior. We report robust, predictive, quantitative structure-property relationship (QSPR) models for enthalpies of sublimation, crystal lattice energies, and melting points for a very large and structurally diverse set of small organic compounds.

Optimization and determination of Cd (II) in different environmental water samples with dispersive liquid-liquid microextraction preconcentration combined with inductively coupled plasma optical emission spectrometry.

Dispersive liquid-liquid microextraction followed by inductively coupled plasma-optical emission spectrometry has been investigated for determination of Cd(II) ions in water samples. Ammonium pyrrolidine dithiocarbamate was used as chelating agent. Several factors influencing the microextraction efficiency of Cd (II) ions such as extracting and dispersing solvent type and their volumes, pH, sample volume, and salting effect were optimized.

Toxic and essential mineral elements content of black tea leaves and their tea infusions consumed in Iran.

The metal contents of eleven black tea samples, four cultivated in Iran and seven imported, and their tea infusions were determined. Twelve elements consisting toxic metals (Al, As, Pb, Cr, Cd, and Ni) and essential mineral elements (Fe, Zn, Cu, Mn, Ca, and Mg) were analyzed using inductively coupled plasma atomic emission spectroscopy (ICP-AES). Al, Ca, Mg, and Mn ranged in black tea leaves at mg g(-1) levels, while Cr, Fe, Ni, Cu, Zn were at microg g(-1) levels.

Analysis of gross alpha, gross beta activities and beryllium-7 concentrations in surface air: their variations and statistical prediction model.

Measurement of gross alpha, gross beta activities and cosmogenic beryllium-7 (7Be) concentrations were made both daily and weekly during the years 2001--2004 from samples of atmospheric aerosols filtered from the air at Tehran Nuclear Research Center (35 41' N) and Zahedan (28 29' N). Weekly aerosol samples collected with the high-volume air samplers on cellulose filters were used to determine the 7Be contents of samples, using a semiconductor gamma spectrometer. Airborne dust samples were collected daily on fiber glass filters and used to determine the gross beta and gross alpha activities with automatic beta analyzer and a ZnS(Ag) counter, respectively.