First-Principles Insights into Structural, Optoelectronic, and Elastic Properties of Fluoro-Perovskites KXF3 (X = Ru, Os).

The need for new and better semiconductor materials for use in renewable energy devices motivates us to study KRuF3 and KOsF3 fluoride materials. In the present work, we computationally studied these materials and elaborate their varied properties comprehensively with the assistance of density functional theory-based techniques. To find the structural stability of these under-consideration materials, we employed the Birch-Murnaghan fit, while their electronic characteristics were determined with the usage of modified potential of Becke-Johnson. During the study, it became evident from the band-structure results of the KRuF3 and KOsF3 materials that both present an indirect semiconductor nature having the band gap values of 2.1 and 1.7 eV, respectively. For both the studied materials, the three essential elastic constants were determined first, which were further used to evaluate all the mechanical parameters of the studied materials. From the calculated values of Pugh's ratio and Poisson's ratio for the KRuF3 and KOsF3 materials, both were verified to procure the nature of ductility. During the study, we concluded from the results of absorption coefficient and optical conduction in the UV energy range that both the studied materials proved their ability for utilization in the numerous future optoelectronic devices.

Sonophotocatalytic Degradation of Fast Yellow AB and Remazol Brilliant Violet-5R by Using Ag-Impregnated ZnO as a Photocatalyst.

The fundamental aim of this project was to assess the sonophotocatalytic degradation of textile dyes mostly eluted from industries into wastewater. Such a pretreatment of wastewater makes the water suitable for drinking and irrigation purposes and thereby helps protect the ecosystem. The main objective of this research was to degrade real samples and laboratory-prepared samples sonophotocatalytically using a silver-impregnated ZnO photocatalyst. Reactive dyes, including Fast Yellow AB (FY AB) and Remazol Brilliant Violet-5R (RBV-5R), were degraded via this technique under optimum and enhanced conditions. The photocatalyst was synthesized through a wet impregnation process and characterized by scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) analysis, Fourier transform infrared (FTIR) spectroscopy, and UV/vis spectroscopy to examine the morphology, composition, and functional groups of the photocatalyst. Parameters including pH, dosage, dye concentration, scavengers, and effects of oxidizing agents were considered. Under optimal conditions, the degradations were 95.7 and 88.9% for RBV-5R and FY AB, respectively, in 60 min. The pH and oxidizing agents played important roles in the degradation process. Only 43.8 and 32.5% of RBV-5R and FY AB, respectively, were degraded in the absence of an oxidizing agent. With the addition of oxidizing agents, 95.7 and 88.9% of RBV-5R and FY AB degradation occurred, respectively. The optimal pH values for RBV 5-R and FY-AB were 8 and 12, respectively. A comparison between the photocatalytic and sonophotocatalytic processes revealed degradation efficiencies of 41 and 33% for RBV-5R and FY-AB, respectively, by the photocatalytic process. Therefore, results indicate the productivity of the sonophotocatalytic degradation process.

Research developments in the syntheses, anti-inflammatory activities and structure-activity relationships of pyrimidines.

Pyrimidines are aromatic heterocyclic compounds that contain two nitrogen atoms at positions 1 and 3 of the six-membered ring. Numerous natural and synthetic pyrimidines are known to exist. They display a range of pharmacological effects including antioxidants, antibacterial, antiviral, antifungal, antituberculosis, and anti-inflammatory. This review sums up recent developments in the synthesis, anti-inflammatory effects, and structure-activity relationships (SARs) of pyrimidine derivatives. Numerous methods for the synthesis of pyrimidines are described. Anti-inflammatory effects of pyrimidines are attributed to their inhibitory response versus the expression and activities of certain vital inflammatory mediators namely prostaglandin E2, inducible nitric oxide synthase, tumor necrosis factor-α, nuclear factor κB, leukotrienes, and some interleukins. Literature studies reveal that a large number of pyrimidines exhibit potent anti-inflammatory effects. SARs of numerous pyrimidines have been discussed in detail. Several possible research guidelines and suggestions for the development of new pyrimidines as anti-inflammatory agents are also given. Detailed SAR analysis and prospects together provide clues for the synthesis of novel pyrimidine analogs possessing enhanced anti-inflammatory activities with minimum toxicity.

Anti-cancer potential of sophoridine and its derivatives: Recent progress and future perspectives.

Cancer is the second leading cause of mortality and has resulted in about 9.6 million deaths around the world in 2018. Cancer-caused deaths are expected to be 11.5 million by 2030 all over the world. Because of the fatal nature of cancer, substantial efforts are made all over the world to combat it. Phytoconstituents such as certain alkaloids, saponins, tannins, polyphenols, and terpenoids exhibit anticancer effects. Sophoridine is a tetracyclic quinolizidine alkaloid isolated from the stem and leaves of medicinal plants Sophora alopecuroides L., and Euchresta japonica Benth, and roots of Sophora alopecuroides Ait. Chinese Food and Drug Administration (CFDA) approved sophoridine as an antitumor agent in 2005. This review covers the antitumor activities of sophoridine and its derivatives. The efficacy of sophoridine analogs is expressed with respect to their half-maximal inhibitory concentration (IC50 values). Structure-activity relationship (SAR) study for most of the sophoridine derivatives has been explained. Moreover, the current market of anticancer drugs and its expected growth are discussed. Prospects provide suggestions and clues for novel sophoridine-based anticancer agents with enhanced expected efficacy and minimum toxicity.

A new antibacterial dibenzofuran-type phloroglucinol from myrtus communis linn.

Our continuation on the bio-assay guided isolation from Myrtus communis Linn. led to the discovery of a new dibezofuran type phloroglucinol 1,1'-(1,3,7,9-tetrahydroxydibenzo[b,d]furan-2,8-diyl)bis(ethan-1-one) 1. The structure was established through detailed spectroscopic studies including one and two dimensional NMR spectroscopy and electrospray ionization high resolution mass spectrometer (ESI-HRMS). The crude acetone extract from M. communis (AMA), dichloromethane fraction (DCM), and the isolated pure compound 1 were tested against pathogenic bacteria. Compound 1 displayed higher antibacterial activity against the Gram-positive and Gram-negative Staphlocococus aureus and Escherichia coli respectively as compared to the crude extract and fractions.

Trichosides A and B, new withanolide glucosides from Tricholepis eburnea.

Trichosides A (1) and B (2), new withanolide glucosides, have been isolated from the n-butanolic fraction of the 75% methanolic extract of aerial parts of Tricholepis eburnea. Their structures were elucidated through spectroscopic analysis including ESI-MS, 2D NMR and acid hydrolysis.

Eburneolins A and B, new withanolide glucosides from Tricholepis eburnea.

Eburneolins A (1) and B (2), new withanolide glucosides, have been isolated from the n-butanolic fraction of the 75% methanolic extract of aerial parts of Tricholepis eburnea. Their structures were elucidated through spectroscopic analysis including ESI-MS, 2D NMR and acid hydrolysis.