Integrating High-Resolution Mass Spectral Data, Bioassays and Computational Models to Annotate Bioactives in Botanical Extracts: Case Study Analysis of C. asiatica Extract Associates Dicaffeoylquinic Acids with Protection against Amyloid-ß Toxicity.

Rapid screening of botanical extracts for the discovery of bioactive natural products was performed using a fractionation approach in conjunction with flow-injection high-resolution mass spectrometry for obtaining chemical fingerprints of each fraction, enabling the correlation of the relative abundance of molecular features (representing individual phytochemicals) with the read-outs of bioassays. We applied this strategy for discovering and identifying constituents of Centella asiatica (C. asiatica) that protect against Aß cytotoxicity in vitro. C. asiatica has been associated with improving mental health and cognitive function, with potential use in Alzheimer's disease. Human neuroblastoma MC65 cells were exposed to subfractions of an aqueous extract of C. asiatica to evaluate the protective benefit derived from these subfractions against amyloid ß-cytotoxicity. The % viability score of the cells exposed to each subfraction was used in conjunction with the intensity of the molecular features in two computational models, namely Elastic Net and selectivity ratio, to determine the relationship of the peak intensity of molecular features with % viability. Finally, the correlation of mass spectral features with MC65 protection and their abundance in different sub-fractions were visualized using GNPS molecular networking. Both computational methods unequivocally identified dicaffeoylquinic acids as providing strong protection against Aß-toxicity in MC65 cells, in agreement with the protective effects observed for these compounds in previous preclinical model studies.

Fabrication and performance evaluation of polyethersulfone membranes with varying compositions of polyvinylpyrrolidone and polyethylene glycol for textile wastewater treatment using MBR.

Various industries polluting the water bodies by discharging untreated wastewater directly into the environment and conventional wastewater treatments are often insufficient for effectively treating the pollutants. However, membrane bioreactors (MBRs) offer a promising solution for wastewater treatment where membrane serving as the heart of the system. In this study, polyethersulfone (PES) was used as the membrane material and hydrophilicity of the membranes were tuned up by mixing with hydrophilic additives such as polyethylene glycol (PEG) and polyvinylpyrrolidone (PVP) and the membranes have shown promising results in treating wastewater, particularly in terms of chemical oxygen demand (COD), biochemical oxygen demand (BOD), and color removal. For example, PES-PEG membrane demonstrated COD, BOD, and color removal of 96 %, 94 %, and 92 %, respectively while those were 95 %, 94 %, and 92 %, respectively for PES-based commercial membrane. Although the performances of fabricated membranes were comparable to that of commercial membrane in COD, BOD, and color removal efficiencies, there is room for improvement in permeate yields. Notably, the average permeate efficiency for MBR modules produced with PES-3PEG and PES-5PVP membranes was recorded as 47 % (18 L/m2h) and 13 % (5 L/m2h) respectively of the commercial membrane (38 L/m2h). Despite the variance in permeate yields, the fabricated membranes also showcased significant efficacy in removing microorganisms, a crucial aspect of wastewater treatment. Their performance in this regard proved highly comparable to that of the commercial membrane, emphasizing the potential of these fabricated membranes in enhancing the wastewater treatment.

Liquid chromatography-mass spectrometry quantification of phytochemicals in Withania somnifera using data-dependent acquisition, multiple-reaction-monitoring, and parallel-reaction-monitoring with an inclusion list.

Characterization of botanical extracts by mass spectrometry-based metabolomics analysis helps in determining the phytochemical composition that underlies their bioactivity and potential health benefits, while also supporting reproducibility of effects in clinical trials. The quantification of seven withanolides in Withania somnifera using three mass-spectrometry methods was evaluated using Deming regression. Two high-resolution time-of-flight mass spectrometry methods were used, one operating in data-dependent acquisition mode and the other in parallel-reaction-monitoring mode with an inclusion list. The two high-resolution time-of-flight mass spectrometry methods were compared to a multiple-reaction-monitoring method. We evaluated in-source fragmentation of steroidal glycosides and optimized the methods accordingly. A novel software approach to integrating parallel-reaction-monitoring data acquired with an inclusion list was developed. Combining and comparing quantitative results allowed for quantitative specificity, good precision, and adjustment of instrument source conditions for optimal quantification by multiple-reaction-monitoring mass spectrometry, an analytical method that is widely accessible in analytical and phytochemical laboratories.