Spectroscopic, quantum chemical, molecular docking and molecular dynamics investigations of hydroxylic indole-3-pyruvic acid: a potent candidate for nonlinear optical applications and Alzheimer's drug.

In this paper, a complete theoretical investigation of hydroxylic indole-3-pyruvic acid (HIPyA) molecule was performed using the DFT quantum chemical, molecular docking and molecular dynamics calculations. The conformational analysis of HIPyA molecule was carried out using density functional theory quantum chemical calculations. The most stable structure of the studied molecule was predicted by means of DFT/B3LYP method with cc-pVTZ basis set.

Characterization of engine lubricants by fluorescence spectroscopy and chemometrics.

In this study, principal component analysis (PCA) and parallel factor analysis (PARAFAC) combined with excitation-emission matrix fluorescence (EEMF) were used to determine the most efficient excitation wavelengths of engine lubricants; identify their fluorophores; classify them and look for correlations between their fluorescence and their physical parameters. EEMF spectra were obtained for the different samples in the range of 260 to 600 nm, and 300 to 700 nm for excitation and emission wavelengths respectively. PCA and PARAFAC showed that the efficient excitation wavelengths for engine lubricants are 300, 350, 400, 450 and 470 nm.