The Antibacterial Drug Candidate SBC3 is a Potent Inhibitor of Bacterial Thioredoxin Reductase

Antibiotic resistance is a growing problem for public health and associated with increasing economic costs and mortality rates. Silver and silver-related compounds have been used for centuries due to their antimicrobial properties. In this work, we show that 1,3-dibenzyl-4,5-diphenyl-imidazol-2-ylidene silver(I) acetate/NHC*-Ag-OAc (SBC3) is a reversible, high affinity inhibitor of E. coli thioredoxin reductase (TrxR; K_i=10.8±1.2 nM). Minimal inhibition concentration (MIC) tests with different E. coli and P. aeruginosa strains demonstrated that SBC3 can efficiently inhibit bacterial cell growth, especially in combination with established antibiotics like gentamicin. Our results show that SBC3 is a promising antibiotic drug candidate targeting bacterial TrxR.     

Ir(III) and Ru(II) Complexes in Photoredox Catalysis and Photodynamic Therapy: A New Paradigm towards Anticancer Applications

Individually, photoredox catalysis (PC) and photodynamic therapy (PDT) are well-established concepts that have experienced a remarkable resurgence in recent years, leading to significant progress in organic synthesis for PC and clinical approval of anticancer drugs for PDT. But, very recently, new photoredox catalyst systems based on Ir(III) and Ru(II) complexes have garnered significant interest because they can simultaneously be used as PDT agents apart from their demonstrated PC activity. This highlight discusses the unique PC behavior of emerging Ir(III)- and Ru(II)-based systems while also examining their potential PDT activity in cancer treatment.     

Predictive association of metal–organic systems in the solid-state: the molecular electrostatic potential based approach

Designing crystalline solids with improved properties or performances remains a challenging task, despite great strides that have been made within the field of crystal engineering since its birth several decades ago. Herein, we are bringing examples that illustrate recent successes in taking supramolecular synthetic guidelines from the organic crystal engineering and adjusting those to metal-containing systems, particularly to the lower-dimensional ones. The versatility of calculated molecular electrostatic potential (MEP) as a new crystal engineering tool is demonstrated.     

Component spectroscopic properties of light-harvesting complexes with DFT calculations

Photosynthesis is a fundamental process in biosciences and biotechnology that influences profoundly the research in other disciplines. In this paper, we focus on the characterization of fundamental components, present in pigment-protein complexes, in terms of their spectroscopic properties such as infrared spectra, nuclear magnetic resonance, as well as nuclear quadrupole resonance, which are of critical importance for many applications. Such components include chlorophylls and bacteriochlorophylls. Based on the density functional theory method, we calculate the main spectroscopic characteristics of these components for the Fenna-Matthews-Olson light-harvesting complex, analyze them and compare them with available experimental results. Future outlook is discussed in the context of current and potential applications of the presented results.     

Electrical properties of calcia-stabilised zirconia ceramics

The electrical properties of cubic, calcia-stabilised zirconia ceramics, Ca_xZr_1-xO_2-x: 0.12 ≤ x ≤ 0.18 have been investigated using impedance spectroscopy to separate bulk, grain boundary and electrode contact impedances. The most appropriate equivalent circuit to characterise the bulk response required inclusion of a dielectric component, represented by a series RC element, in parallel with the oxide ion conductivity represented by a parallel combination of a resistance, capacitance and constant phase element. The dielectric component may be attributed to defect complexes involving immobile oxygen vacancy pairs whereas long range conduction involves single oxygen vacancies.     

Theoretical design study on the origin of the improved phosphorescent efficiency of DPEphos quinoline-substituted derivatives for OLEDs

Various tetrahedral heteroleptic Cu(I) complexes, as red organic light-emitting diodes (OLEDs), show a concern of maximizing the quantum yield (QY) in order to improve the optoelectronic performance. Herein, three experimental [Cu(N^N) (bis [2-(diphenylphosphino)phenyl]ether)]⁺ (named 1, 2 and 3) were selected as the jumping-off point, following two complexes (named 4 and 5) were successfully designed by introducing bulky electron-donating substituents into N^N ligands continuously. As expected, the QY of designed complexes 4 (0.26) and 5 (0.13) exhibit over twice higher than that of 3 (5.4 × 10⁻²). This can be attributed to the enhanced electron-donating property of N^N ligand, which accelerated the radiative transition rate (k_r) through the apparently elevated energy level of the lowest triplet excited state (T₁) and strengthened transition dipole moments, even though the spin-orbit coupling (SOC) effect is weakened. Simultaneously, the tetrahedral geometric distortion could be effectively restrained by the bulky N^N ligands, but the high vibrational freedom of the terminal substituents could also bring in some unfavorable intra-ligand deformation, resulting in an upward of the nonradiative transition rate (k_nr) at 5 (k_nr: 0.30 × 10⁵ s⁻¹ for 4; 0.95 × 10⁵ s⁻¹ for 5). Therefore, it's worth noting that the balance of excited state energy level, SOC effect as well as the reorganization energy ought to be elaborately regulated to achieve the optimal QY. This detailed investigation on the microscopic mechanism of these Cu(I) complexes can provide instructive inspiration for experimentalists.     

The application and prospects of cyclodextrin inclusion complexes and polymers in the food industry: a review

Cyclodextrin is an odorless and tasteless cyclic oligosaccharide widely used in various fields such as food, medicine and the environment. Cyclodextrin can improve solubility and stability, and can mask the bad taste of specific substances. Cyclodextrins and their polymers primarily act by forming complexes in foods, and can be applied in food packing, food analysis, enhancing the properties of antioxidants, antibacterials, for stability and so on. The challenges and opportunities facing this area are reviewed. It is hoped that the review will provide useful information for future applications of cyclodextrin in the food industry. © 2020 Society of Chemical Industry     

Circularly polarized luminescence of enantiopure carboline-based europium cryptates under visible light excitation

The enantiomers of carboline-based cryptates were successfully resolved by chiral HPLC.These complexes show high configurational stability under harsh conditions and their absolute configuration was determined by comparing theoretical and expe rimental electronic circular dichroism spectra.The e nantiopure cryptates exhibit strong circularly polarized luminescence with a maximum dissymmetry factor g_(lum)=0.25 for the f-f transition ~5 D_0 →~7 F_1(λ=594 nm) under visible light excitation at λ_(gx)=400 nm.