Cucurbit[7]uril (CB[7]) and cucurbit[8]uril (CB[8]) are two key members of the cucurbit[n]uril (CB[n]) family of macrocycles. Because of the good water solubility of CB[7] and the unique ternary binding properties of CB[8], these two macrocycles have attracted increasing attentions in recent years. In particular, many promising reports of exciting applications regarding CB[7] and CB[8] have emerged in the pharmaceutical sciences and complexations of biomolecules, which has become one of the most important areas of potential applications of CB[n]s. This review summarizes the applications of macrocyclic CB[7], CB[8] and their derivatives as supramolecular platforms that have been developed in recent years within the field of pharmaceutical sciences and biomolecular sciences, and discusses the current challenges and future prospects of this area.

Among a series of metal ions in water, silver is the only one to remotely and reversibly switch cucurbit[7]uril (CB[7]) movements (translocation or uptake) on a rigid and linear three-station viologen-phenylene-imidazole ( V-P-I) derivative, avoiding undesired pH actuation. H NMR, UV-vis spectroscopy, mass spectrometry, ITC, and modeling were combined to show that ring translocation or uptake along a molecular thread is possible in water by Ag as a metal stimulus.

Figure 4. a,b) Schematic illustrations of decision tree for classification (a) and regression (b).

been described as a key metric for understanding the effects of global warming due to its direct impact on climate change. [2] Extensive modeling with energy-economyenvironment scenarios or projections to keep the global temperature from rising above 1.5 °C by the year 2100 shows that such a positive outlook is only possible if the global energy system is completely decarbonized (i.e., net-zero global CO 2 emissions) by mid-century, followed by active CO 2 removal (i.e., carbon-negative) in the second half of the century. [3] The catalytic conversion of CO 2 to valuable energy-related products (e.g., syngas, CH 4 , CH 3 OH, and longer-chain hydrocarbons) [4] by thermal reforming and hydrogenation, [5][6][7][8][9][10][11] electrocatalysis, [12][13][14] or photocatalysis [15] could occupy an important position in a future carbon-negative economy by directly replacing nonrenewable sources of these molecules, provided that the energy inputs to these processes are themselves derived from renewable sources. [16,17] In this regard, photocatalytic strategies stand out by not requiring a secondary medium of energy storage, and being able to realize the CO 2 conversion into high value-added fuels directly via renewable solar energy without external energy input. [18] Indeed, photocatalytic CO 2 reduction has been considered to be a "kill two birds with one stone" approach for sustainable energy production and greenhouse gas reduction. [19] In contrast, thermocatalytic approachesThe solar-energy-driven photoreduction of CO 2 has recently emerged as a promising approach to directly transform CO 2 into valuable energy sources under mild conditions. As a clean-burning fuel and drop-in replacement for natural gas, CH 4 is an ideal product of CO 2 photoreduction, but the development of highly active and selective semiconductor-based photocatalysts for this important transformation remains challenging. Hence, significant efforts have been made in the search for active, selective, stable, and sustainable photocatalysts. In this review, recent applications of cutting-edge experimental and computational materials design strategies toward the discovery of novel catalysts for CO 2 photocatalytic conversion to CH 4 are systematically summarized. First, insights into effective experimental catalyst engineering strategies, including heterojunctions, defect engineering, cocatalysts, surface modification, facet engineering, and single atoms, are presented. Then, datadriven photocatalyst design spanning density functional theory (DFT) simulations, high-throughput computational screening, and machine learning (ML) is presented through a step-by-step introduction. The combination of DFT, ML, and experiments is emphasized as a powerful solution for accelerating the discovery of novel catalysts for photocatalytic reduction of CO 2 . Last, challenges and perspectives concerning the interplay between experiments and data-driven rational design strategies for the industrialization of large-scale CO 2 photoreduction technologies are described.

Supramolecular encapsulation by cucurbit [7]uril (CB[7]) was recently demonstrated to provide a simple and efficient method for antibacterial activity regulation of antibiotics. In this work, CB[7] was shown to form binary host-guest complex with ambroxol hydrochloride (ABX), a clinical mucokinetic and expectorant drug, which was reported to exhibit certain antibacterial activity. 1 H NMR titration and isothermal titration calorimetry experiment results suggested that the 4-hydroxyl cyclohexylamine group of ABX was included inside the CB[7] cavity, with a binding constant K a of (6.69 � 0.11) × 10 5 M À 1 in phosphate buffered saline (PBS) solution, thermodynamically driven by both enthalpy change (ΔH = À 12.2 kJ/mol) and entropy change (TΔS = 21.1 kJ/mol). More importantly, ABX's inhibitory activity (MIC 50 ) against bacillary strains towards Pseudomonas aeruginosa and Escherichia coli strains was decreased from (5.11 � 0.31) × 10 À 6 M À 1 and (2.63 � 0.34) × 10 À 5 M À 1 to zero upon encapsulation by CB [7], and was subsequently recovered to almost its original activity when a competitive guest, amantadine hydrochloride, for disassembling CB[7]-ABX complex, was added, suggesting that the antibacterial activity of ABX could be readily "turned off/on" upon its complexation and decomplexation with CB[7].[a] Dr.