FeO@PDA@PANI core-shell nanocomposites as a new adsorbent for simultaneous preconcentration of Tartrazine and Sunset Yellow by ultrasonic-assisted dispersive micro solid-phase extraction.

In this research, novel magnetic FeO@PDA@PANI core-shell nanoparticles were designed and fabricated as an efficient adsorbent in the service of ultrasound-assisted dispersive micro-solid phase extraction for simultaneous preconcentration of Sunset Yellow (SY) and Tartrazine (Tar) before UV-Vis spectrophotometric detection. This adsorbent was fully characterized by Fourier Transform Infrared (FT-IR) spectroscopy, Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), and Energy Dispersive X-ray (EDX) analysis. To overcome the spectral overlapping of SY and Tar dyes, the derivative spectrophotometric method was successfully used for the simultaneous detection of dyes in their binary solutions.

In Silico Rational Design and Virtual Screening of Bioactive Peptides Based on QSAR Modeling.

Predicting the bioactivity of peptides is an important challenge in drug development and peptide research. In this study, numerical descriptive vectors (NDVs) for peptide sequences were calculated based on the physicochemical properties of amino acids (AAs) and principal component analysis (PCA). The resulted NDV had the same length as the peptide sequence, so that each entry of NDV corresponded to one AA in the sequence.

Application of ultrasonic-assisted inclusion complex formation with α-cyclodextrin for simultaneous spectrophotometric determination of gallic acid and vanillic acids in fruit samples.

There are various methodologies to generate second-order data. Spectrophotometric method owing to its high sensitivity continues to be of wide interest to analytical chemists. Spectra recording at different interval time while the reaction is proceeded, or at different pHs, or at different concentrations of complexing agent are examples of strategies by which one can generate second-order data by the spectrophotometric method.

A carbon paste electrode modified with poly(methylene disulfide) nanoparticles for anodic stripping voltammetric determination of silver(I).

Poly(methylene disulfide) nanoparticles (PMDSNPs) were synthesized and characterized by FTIR, FESEM, EDX, and TGA. The nanomaterial was used to modify a carbon paste electrode to obtain a sensor for differential pulse anodic stripping voltammetric analysis of silver ion. The silver ions are accumulated on the modified electrode by reduction at a potential of -0.

QSAR Study of Artemisinin Analogues as Antimalarial Drugs by Neural Network and Replacement Method.

Quantitative structure-activity relationship (QSAR) models were derived for 179 analogues of artemisinin, a potent antimalarial agent. Molecular descriptors derived solely from molecular structure were used to represent molecular structure. Utilizing replacement method, a subset of 11 descriptors was selected.

In silico prediction of toxicity of phenols to Tetrahymena pyriformis by using genetic algorithm and decision tree-based modeling approach.

Risk assessment of chemicals is an important issue in environmental protection; however, there is a huge lack of experimental data for a large number of end-points. The experimental determination of toxicity of chemicals involves high costs and time-consuming process. In silico tools such as quantitative structure-toxicity relationship (QSTR) models, which are constructed on the basis of computational molecular descriptors, can predict missing data for toxic end-points for existing or even not yet synthesized chemicals.