Quantitative structure-activity relationship predicting toxicity of pesticides towards Daphnia magna.

Global pesticide usage reaching 2.7 million metric tons annually, brings a grave threat to non-target organisms, especially aquatic organisms, resulting in serious concerns. Predicting aquatic toxicity of pesticides towards Daphnia magna is significant. In this work, random forest (RF) algorithm, together with ten Dragon molecular descriptors, was successfully utilized to develop a quantitative structure-activity/toxicity relationship (QSAR/QSTR) model for the toxicity pEC50 of 745 pesticides towards Daphnia magna. The optimal QSTR model (RF Model I) based on the RF parameters of ntree = 50, mtry = 3 and nodesize = 5, yielded R2 = 0.877, MAE = 0.570, rms = 0.739 (training set of 596 pEC50), R2 = 0.807, MAE = 0.732, rms = 0.902 (test set of 149 pEC50), and R2 = 0.863, MAE = 0.602, rms = 0.774 (total set of 745 pEC50), which are accurate and satisfactory. The optimal RF model is comparable to other published QSTR models for Daphnia magna, although the optimal RF model possessed a small descriptor subset and dealt with a large dataset of pesticide toxicity pEC50. Thus, the investigation in this work provides a reliable, applicable QSTR model for predicting the toxicity pEC50 of pesticides towards Daphnia magna.

Metal Ion-Regulated Fluorescent Sensor Array Based on Gold Nanoclusters for Physiological Phosphate Sensing.

The detection of physiological phosphates (PPs) is of great importance due to their essential roles in numerous biological processes, but the efficient detection of different PPs simultaneously remains challenging. In this work, we propose a fluorescence sensor array for detecting PPs based on metal-ion-regulated gold nanoclusters (AuNCs) via an indicator-displacement assay. Zn2+ and Eu3+ are selected to assemble with two different AuNCs, resulting in quenching or enhancing their fluorescence. Based on the competitive interaction of metal ions with AuNCs and PPs, the fluorescence of AuNCs will be recovered owing to the disassembly of AuNC-metal ion ensembles. Depending on different PPs' distinct fluorescence responses, a four-channel sensor array was established. The array not only exhibits good discrimination capability for eight kinds of PPs (i.e., ATP, ADP, AMP, GTP, CTP, UTP, PPi, and Pi) via linear discriminant analysis but also enables quantitative detection of single phosphate (e.g., ATP) in the presence of interfering PPs mixtures. Moreover, potential application of the present sensor array for the discrimination of different PPs in real samples (e.g., cell lysates and serum) was successfully demonstrated with a good performance. This work illustrates the great potential of a metal ion-regulated sensor array as a new and efficient sensing platform for differential sensing of phosphates as well as other disease-related biomolecules.

Gold Nanocluster-Based Fluorescent Microneedle Platform toward Visual Detection of ATP.

Adenosine triphosphate (ATP) participates in the regulation of most biological processes, and the ATP level is closely associated with many diseases. However, it still remains challenging to achieve on-site monitoring of ATP in an equipment-free and efficient way. Microneedles, a minimally invasive technology that can extract biomarkers from liquid biopsies, have recently emerged as useful tools for early diagnosis of a broad range of diseases. In this work, we developed hydrogel microneedles that are loaded with ATP-specific dual-emitting gold nanoclusters (RhE-AuNCs) for fast sampling and on-needle detection of ATP. These RhE-AuNCs were photo-crosslinked to the hydrogel matrix to form a fluorescent microneedle patch. Based on the ATP-induced Förster resonance energy transfer in RhE-AuNCs, a highly selective, sensitive, and reliable ATP sensor was developed. Moreover, simultaneous capture and visual detection of ATP was achieved by the AuNC-loaded microneedle sensing platform, which exhibits promising sensing performance. This work provides a new approach to design a point-of-care ATP sensing platform, which also holds great potential for the further development of microneedle-based analytical devices.

[Research on chemical constituents of xuefu zhuyu decoction].

OBJECTIVE: To investigate the chemical constituents of Xufu Zhuyu decoction. METHODS: Silica gel column chromatography, Sephadex LH-20 chromatography and crystallization were employed for the isolation and purification. The structures were elucidated by physicochemical properties and spectral analysis. RESULTS: Eleven compounds were isolated and identified as follows: palmitic acid (1), stearic acid (2), beta-sitosterol (3), oleanolic acid (4), pregnenolone (5), tangeratin (6), 4-hydroxy-3-butylphthalide (7), sorhamnetin (8), friedelinol (9), beta-ecdysone (10), ferulic acid (11). CONCLUSION: All these compounds are isolated from Xuefu Zhuyu decoction for the first time.