Lysozyme stability in various deep eutectic solvents using molecular dynamics simulations.

The ability of neat deep eutectic solvents (DESs) to influence protein structure and function has gained considerable interest due to the unstable nature of enzymes or therapeutic proteins, which are often exposed to thermal, chemical, or mechanical stresses when handled at an industrial scale. In this study, we simulated a model globular protein, lysozyme, in water and six choline chloride-based DES using molecular dynamics simulations, to investigate the structural changes in various solvent environments, giving insights into the overall stability of lysozyme. Root mean square deviation (RMSD) and root mean square fluctuations (RMSF) of the C-α backbone indicated that most DESs induced a less flexible and rigid lysozyme structure compared to water. The radius of gyration and end-to-end distance calculations pointed towards higher structural compactness in reline and levuline, while the structure of lysozyme considerably expanded in oxaline. Protein-solvent interactions were further analysed by hydrogen bonding interactions and radial distribution functions (RDF), which indicated a higher degree of lysozyme-hydrogen bond donor (HBD) interactions compared to lysozyme-choline hydrogen bonding. Surface area analysis revealed an overall % increase in total positive, negative, donor, and acceptor surface areas in malicine and oxaline compared to water and other DESs, indicating the exposure of a larger number of residues to interactions with the solvent. Reline, levuline, and polyol-based DESs comparatively stabilized lysozyme, even though changes in the secondary/tertiary structures were observed.Communicated by Ramaswamy H. Sarma.

A critical review on the environmental applications of carbon dots.

The discovery of zero-dimensional carbonaceous nanostructures called carbon dots (CDs) and their unique properties associated with fluorescence, quantum confinement and size effects have intrigued researchers. There has been a substantial increase in the amount of research conducted on the lines of synthesis, characterization, modification, and enhancement of properties by doping or design of composite materials, and a diversification of their applications in sensing, catalysis, optoelectronics, photovoltaics, and imaging, among many others. CDs fulfill the need for inexpensive, simple, and continuous environmental monitoring, detection, and remediation of various contaminants such as metals, dyes, pesticides, antibiotics, and other chemicals. The principles of green chemistry have also prompted researchers to rethink novel modes of nanoparticle synthesis by incorporating naturally available carbon precursors or developing micro reactor-based techniques. Photocatalysis using CDs has introduced the possibility of utilizing light to accelerate redox chemical transformations. This comprehensive review aims to provide the reader with a broader perspective of carbon dots by encapsulating the concepts of synthesis, characterization, applications in contaminant detection and photocatalysis, demerits and research gaps, and potential areas of improvement.

Green synthesized cobalt oxide nanoparticles with photocatalytic activity towards dye removal.

The present study aimed at the synthesis of cobalt oxide nanoparticles (CONPs) mediated by leaf extract of Muntingia calabura using a rapid and simple method and evaluation of its photocatalytic activity against methylene blue (MB) dye. UV-vis absorption spectrum showed multiple peaks with an optical band gap of 2.05 eV, which was concordant with the literature. FESEM image signified the irregular-shaped, clusters of CONPs, and EDX confirmed the existence of the Co and O elements. The sharp peaks of XRD spectrum corroborated the crystalline nature with a mean crystallite size of 27.59 nm. Raman spectrum substantiated the purity and structural defects. XPS signified the presence of Co in different oxidation states. FTIR image revealed the presence of various phytochemicals present on the surface and the bands at 515 and 630 cm-1 designated the characteristic Co-O bonds. VSM studies confirmed the antiferromagnetic property with negligible hysteresis. The high BET specific surface area (10.31 m2/g) and the mesoporous nature of the pores of CONPs signified the presence of a large number of active sites, thus, indicating their suitability as photocatalysts. The CONPs degraded 88% of 10 mg/L MB dye within 300 min of exposure to sunlight. The degradation of MB dye occurred due to the formation of hydroxyl free radicals on exposure to sunlight, which followed first-order kinetics with rate constant of 0.0065 min-1. Hence, the CONPs synthesized herein could be applied to degrade other xenobiotics and the treatment of industrial wastewater and environmentally polluted samples.

A critical look at challenges and future scopes of bioactive compounds and their incorporations in the food, energy, and pharmaceutical sector.

Bioactive compounds refer to secondary metabolites extracted from plants, fungi, microbes, or animals. Besides having pharmacological or toxicological effects on organisms leading to utilization in food and pharmaceutical industries, the discovery of novel properties of such compounds has led to the diversification of their applications, ranging from cosmetics and functionalized biomaterials to bioremediation and alternate fuels. Conventional time-consuming and solvent-intensive methods of extraction are increasingly being replaced by green solvents such as ionic liquids, supercritical fluids, and deep eutectic solvents, as well as non-conventional methods of extraction assisted by microwaves, pulse electric fields, enzymes, ultrasound, or pressure. These methods, along with advances in characterization and optimization strategies, have boosted the commercial viability of extraction especially from agrowastes and organic residues, promoting a sustainable circular economy. Further development of microfluidics, optimization models, nanoencapsulation, and metabolic engineering are expected to overcome certain limitations that restrict the growth of this field, in the context of improving screening, extraction, and economy of processes, as well as retaining biodiversity and enhancing the stability and functionality of such compounds. This review is a compilation of the various extraction and characterization methods employed for bioactive compounds and covers major applications in food, pharmacy, chemicals, energy, and bioremediation. Major limitations and scope of improvement are also discussed.