Density Functional Theory Study of Cu6 Nanoclusters as a Phenylalanine Detector.

Research on amino acids is an attractive area because of their application in metabolism, cancer treatment, growth, and repair of body tissue, and RNA and DNA syntheses. Twenty amino acids are primarily responsible for protein synthesis. In our study, we used a Cu6 nanocluster as an amino acid detector. For the investigation, we adsorbed amino acids on the Cu6 nanocluster and studied their UV-visible spectra. It is observed that all of the Cu6-amino acid complexes have peaks at near 380 nm wavelength except the Cu-phenylalanine complex, where two UV-visible peaks are found at wavelengths 351 nm (excitation energy 3.49 eV) and 403 nm (excitation energy 3.02 eV), respectively, which originated from the HOMO - 2 to LUMO (28%) and HOMO - 1 to LUMO (38%) transitions. Due to this unique transition, the Cu6 nanocluster can be used for the detection of the phenylalanine amino acid out of the 20 amino acids.

Nitrogen donor ligand for capping ZnS quantum dots: a quantum chemical and toxicological insight.

Nanoparticles having strong optical and electronic properties are the most widely used materials in sensor development. Since the target analyte interacts directly with the surface of the material, the choice of ligand for functionalizing the surface of the material is the key for its further applications. The functionalized surface of the material makes it suitable for required applications as it controls the size of the particle during its growth from the solution phase. Biomolecule capped nanomaterials are favourable for various applications in bio-sensing. In the present work, an attempt has been made to explore the biologically active molecule imidazole as capping agent for ZnS semiconductor nanoparticles or quantum dots (QDs). This work explores the possibility of replacing conventional thiol-zinc bonding and hence paves new pathways for biomolecules having the possibility of being efficient capping agents. Computational chemistry has been used to study the mechanism of bonding between one of the nitrogen atoms of imidazole and the zinc ion of the ZnS QDs. The quantum chemical insight not only explores the most spontaneous interaction of zinc ion and imidazole molecule so as to act as an efficient capping agent but also explains the probable bonding site for nitrogen-zinc chemistry. The tailormade Mn doped ZnS QDs are one of the most promising materials for probe and sensor development. The ZnS core having non-toxicity and the emission in longer wavelength due to manganese makes this material highly useful biologically. The aqueous route of synthesis has been employed to obtain a highly homogeneous and pure material which was further characterized by UV (Ultra Violet spectroscopy), Spectrofluorometer, Transmission Electron Microscope and X-ray Diffraction. The toxicity at the cellular and genetic levels was also investigated to prove the potential of the imidazole capped Mn doped ZnS QD as a biocompatible material.

Monitoring the in Vitro Thiazolidine Ring Formation of Antioxidant Drug N-Acetyl-l-cysteine at Basic pH and Detection of Reaction Intermediates: A Raman Spectroscopic and Ab Initio Study.

The important cyclization reaction of antioxidant drug N-acetyl-l-cysteine (NAC) has been monitored in vitro at basic pH with the help of time series Raman spectroscopy. The thiazoline ring formation of NAC at acidic pH is a well-known reaction and has been studied extensively. However, the formation of a thiazolidine ring from NAC at basic pH has not been investigated precisely till date. The effect of basicity of the medium on the rate of cyclization has been investigated by studying the reaction at five different basic pH values. Raman signatures of cyclization have been observed with the passage of time and are found to appear faster as the basicity of the medium increases. Ab initio calculations have been done to understand the plausible mechanism of the reaction at basic pH. It is observed that formation of a thiazolidine ring from NAC occurs primarily in four steps, which involve proton abstraction from the thiol (SH) group of NAC and subsequent formation of an S-C bond by a nucleophilic attack of the C-S group on the protonated C-O-H group in NAC. Correlation of the theoretically calculated results with experimental Raman spectral analysis has led to a detailed and proper understanding of this important biochemical reaction.