An integrative chemometric approach and correlative metabolite networking of LC-MS and 1H NMR based urine metabolomics for radiation signatures

A comprehensive overview of combining data from LC-MS and NMR using multiblock-OPLSDA analysis, correlation networking and pathway enrichment. This provided novel avenues for understanding biological perturbations post radiation injury.

Investigation of Volatile Compounds in Combination with Multivariate Analysis for the Characterization of Monofloral Honeys

Lately there has been a growing demand for monofloral honeys with distinctive properties. Considering the limitations of pollen analysis, the volatile profile of honey has been proposed as a helpful supplementary tool for the confirmation of monoflorality; however, research remains regarding the volatile markers that may characterize the monofloral honey types. Therefore, in this study, we tried to expand the research by investigating the aroma profiles of five monofloral honey types (fir, pine, erica, thyme, cotton) and discriminate them through chemometric approach. A purge and trap–gas chromatograph–mass spectrometer system was used for the extraction, separation, and identification of volatile and semi-volatile compounds. Thyme honey had the richest quantitatively aroma profile, with 97 volatile compounds, whereas fir and cotton honeys had 65 and 60 volatile compounds, respectively. From a total of 124 compounds, the 38 were detected in all the studied honey types. Thyme honey was distinguished by the presence (or percentage participation) of benzeneacetaldehyde, benzealdehyde, and benzyl nitrile; erica honey of isophorone and furfural; cotton honey of 1-butanol, 2-methyl, 1-pentanol, and 4-methyl-; and honeydew honeys of α-pinene, octane, and nonanal. The discriminant analysis confirmed that the percentage participation of volatile compounds may lead to the discrimination of the studied monofloral honey types.

Mineral Composition of Dietary Supplements-Analytical and Chemometric Approach

There is a lack of data on the actual composition and effectiveness of beetroot-based dietary supplements. The research aimed to determine the profile of 22 elements (Na, K, Ca, Mg, P, Fe, As, Se, Zn, Cu, Ag, Co, Ni, Mo, Al, Mn, Sr, Cr, Ba, Li, Pb, Cd) in beetroot and its supplements by the microwave plasma atomic emission spectrometry (MP-AES) method. The analytical procedure was optimised and validated. The composition of both groups was compared, assessing compliance with the recommended daily doses for the chosen elements, and the health risk was estimated. Furthermore, chemometric analysis was applied. Beetroots constituted a significant source of elements, especially K, Na, Mg, Ca, P, in contrast to supplements which contained their negligible amounts except from iron-enriched products which provided notable amounts of Fe (38.3–88% of the Recommended Dietary Allowance for an adult male from 19 to 75 years old). Some products were significantly contaminated with toxic elements (As, Cd). Factor and cluster analyses were helpful in the differentiation of beetroot and its supplements in view of their type (vegetable, supplement, iron-enriched supplement), origin, type of cultivation (conventional, organic), and form (capsule, tablet) based on their mineral composition. The obtained results indicate the need for more stringent control of supplements, as they may pose a significant health risk to consumers.

Chemometric Approach to Assess Response Correlation and its Classification in simplex centroid design for Pre-Optimization stage of Catechin-SNEDDS

Catechins are isolated from tea leaves and shown to have pharmacological activities. However, the permeability and absorption capacity of the digestive tract is low, thus affecting the value of bioavailability. Self-nano emulsifying drug delivery system (SNEDDS) is formulated as a breakthrough in nano delivery to increase the value of bioavailability and stability in a model of natural compounds, namely catechins. This study applies chemometrics to the simplex centroid design (SCD) to analyze the catechin-SNEDDS pre-optimization design. The factors defined include oleic acid, croduret 50-SS, and propylene glycol. Evaluation parameters include emulsification time, percent transmittance (%T), freeze-thaw, and endurance test. The results showed a formula that met the requirements at the time of emulsification, stability, and %T. There were four clusters of results from the principal component analysis - cluster analysis (PCA-CA) in the SCD formula. The evaluation between responses in the SCD optimization design is indicated to have a positive correlation. Analysis using multivariate chemometric can describe the characteristics of each formula and the response based on the parameters used, which refers to the similarity, grouping, and correlation of each formula and response. The PCA-CA technique can group formulas from SCD in similar clusters and provide important information regarding response patterns or correlations.

An Evaluation of the Potential of Essential Oils against SARS-CoV-2 from In Silico Studies through the Systematic Review Using a Chemometric Approach

Essential oils (EOs) and their compounds have attracted particular attention for their reported beneficial properties, especially their antiviral potential. However, data regarding their anti-SARS-CoV-2 potential are scarce in the literature. Thus, this study aimed to identify the most promising EO compounds against SARS-CoV-2 based on their physicochemical, pharmacokinetic, and toxicity properties. A systematic literature search retrieved 1669 articles; 40 met the eligibility criteria, and 35 were eligible for analysis. These studies resulted in 465 EO compounds evaluated against 11 human and/or SARS-CoV-2 target proteins. Ninety-four EO compounds and seven reference drugs were clustered by the highest predicted binding affinity. Furthermore, 41 EO compounds showed suitable drug-likeness and bioactivity score indices (≥0.67). Among these EO compounds, 15 were considered the most promising against SARS-CoV-2 with the ADME/T index ranging from 0.86 to 0.81. Some plant species were identified as EO potential sources with anti-SARS-CoV-2 activity, such as Melissa officinalis Arcang, Zataria multiflora Boiss, Eugenia brasiliensis Cambess, Zingiber zerumbet Triboun & K.Larsen, Cedrus libani A.Rich, and Vetiveria zizanoides Nash. Our work can help fill the gap in the literature and guide further in vitro and in vivo studies, intending to optimize the finding of effective EOs against COVID-19.