Exploration of DFT and TD-DFT computation to investigate the interaction between paracetamol and lithium or its compounds.

Paracetamol is a commonly used antipyretic drug and its consumption drastically was increased during the COVID-19 times as fever was one of the symptoms. The excessive usage of paracetamol could harm humans, as the unused accumulated paracetamol can involve in the reaction with many small molecules as well as can interact with several biomolecules. Lithium chloride in its hydrated form is used as an antimanic drug and a geroprotector. It is needed in very small quantities by humans. Tetrahydrated form of lithium ion is the most stable hydrated form. Herein, the authors have investigated the interaction of paracetamol with tetrahydrated lithium chloride (1:1 and 1:2) using the DFT and TD-DFT calculations at 298 K and 310 K. The interaction of paracetamol with lithium chloride P1 (1:1), P2 (2:1), P3 (3:1) and P4 (4:1) are also studied by DFT calculations in default and CPCM model. The authors have calculated the free energy, optimization energy, dipole moment and other thermodynamic parameters of all the systems. Based on enthalpy and change in Gibbs free energy, the interaction was maximum between the paracetamol and tetrahydrated lithium chloride at 298 K as well as 310 K which indicates that the hydrated lithium chloride is being consumed by unused paracetamol. In P1 and P3, lithium showed interaction with oxygen of phenolic group and other atoms of all the paracetamol molecules present, while in P2 and P4, lithium showed these interactions with only one paracetamol molecule.

DNA barcoding, an effective tool for species identification: a review.

DNA barcoding is a powerful taxonomic tool to identify and discover species. DNA barcoding utilizes one or more standardized short DNA regions for taxon identification. With the emergence of new sequencing techniques, such as Next-generation sequencing (NGS), ONT MinION nanopore sequencing, and Pac Bio sequencing, DNA barcoding has become more accurate, fast, and reliable. Rapid species identification by DNA barcodes has been used in a variety of fields, including forensic science, control of the food supply chain, and disease understanding. The Consortium for Barcode of Life (CBOL) presents various working groups to identify the universal barcode gene, such as COI in metazoans; rbcL, matK, and ITS in plants; ITS in fungi; 16S rRNA gene in bacteria and archaea, and creating a reference DNA barcode library. In this article, an attempt has been made to analyze the various proposed DNA barcode for different organisms, strengths & limitations, recent advancements in DNA barcoding, and methods to speed up the DNA barcode reference library construction. This study concludes that constructing a reference library with high species coverage would be a major step toward identifying species by DNA barcodes. This can be achieved in a short period of time by using advanced sequencing and data analysis methods.

Chromone functionalized pyridine chemosensor for cupric ions detection.

A new Schiff base 2-ethoxy-3-{[(6-{[(2-ethoxy-4-hydroxy-2H-chromen-3-yl)methylidene]amino}pyridine-2-yl)imino]methyl}-2H-chromen-4-ol (CD) was synthesized as a result of the condensation of 2,6-diaminopyridine and 3-formyl chromone in 1:2 M ratio and used for cupric ions detection and characterized through FTIR, HRMS and 1H NMR spectral techniques. The sensing capability of Schiff base for cupric ions as compared to other transition metal ions was examined by absorbance and emission studies. A considerable decrease in emission intensity appeared in Schiff base in the case of cupric ions while irrelevant changes were examined for the rest of the ions. The binding stoichiometry was obtained as 1:2 for CD: Cu2+ complex intended from the job's plot which was confirmed through HRMS spectral technique. DFT calculations were carried for the confirmation of structural relationships and absorption-emission data. The Regression coefficient, Limit of detection, and Association constant were obtained as 98.7%, 1.2 × 10-6 M, and 3.26 × 104 M-1 respectively using Benesi-Hildebrand (B-H) equation. The sensing power of Schiff base CD to recognize cupric ions was unaltered by the addition of the rest of metal ions, which was authenticated through interference studies. Schiff base CD and its complex with cupric ions were found stable over an extensive time period as revealed by time-reliant studies. The data collected by pH studies revealed that the preferred pH range for detecting cupric ions by Schiff base CD was 6 to 11. The Schiff base was finally utilized for sensing cupric ions in a variety of spiked samples of water like canal water, tap water, groundwater, distilled water.