International Journal of Molecular Sciences

Phosphorus-31 nuclear magnetic resonance (³¹P NMR) spectroscopy is a powerful analytical physical chemistry experimental technique that is widely used to study the structure and dynamics of phosphorus-containing compounds today. Accurate calculation of ³¹P NMR chemical shifts lies in the basis of the proper assignment of NMR signals, as they can be closely spaced to each other in the NMR spectra of systems that bear nuclei with subtly different electron environments, like complex organophosphorus compounds, nucleic acids, and phosphates, etc. The most advanced quantum chemistry (QC) methods allow us to reach the agreement between theoretical values of ³¹P NMR chemical shifts and experiments within a few ppm, which makes them a useful tool for studying chemical structure, reaction mechanisms, and catalyst design with the aid of the NMR method. This review surveys the application of both density functional and wave function methods of electron structure to the calculation of ³¹P NMR chemical shifts and proposes a thorough discussion of the latest findings related to the factors affecting the final accuracy of the ³¹P NMR chemical shifts prediction, including basis sets, the geometry factor effect, solvent, vibrational, and relativistic corrections.

Gut-derived metabolites, particularly trimethylamine N-oxide (TMAO), have been implicated in the pathophysiology of heart failure (HF). This study investigated the associations between TMAO, cardiac function, and clinical parameters to evaluate TMAO’s potential as a biomarker for heart failure with reduced ejection fraction (HFrEF). Forty HFrEF patients and forty-one matched healthy controls were recruited for serum TMAO quantification using enzyme-linked immunosorbent assay (ELISA). Associations were examined using Spearman correlation and regression models. TMAO levels were significantly elevated in HFrEF patients (3.64 µM [IQR 3.00–4.31]) compared with controls (1.22 µM [IQR 0.92–2.36]) (p < 0.05). Elevated TMAO correlated with impaired cardiac structural and functional parameters, as well as lower serum albumin. Multinomial regression revealed that both TMAO (OR 1.83, 95% CI 1.04–3.23, p = 0.036; OR 2.05, 95% CI 1.18–3.57, p = 0.010, respectively) and albumin (OR 0.56, 95% CI 0.36–0.89, p = 0.015; OR 0.61, 95% CI 0.39–0.93, p = 0.022, respectively) were independently associated with HFrEF severity, showing significant correlations in both mildly (EF 30–40%) and moderately (20–30%) reduced EF groups. Receiver operating characteristic (ROC) analyses showed that TMAO had good discriminative ability for HFrEF (AUC = 0.853), and it improved when combined with clinical covariates (AUC = 0.967), supporting its role as a potential biomarker. These findings support integrating this gut-derived metabolite and nutritional marker into HFrEF risk stratification frameworks.

Plant disease specimens are invaluable resources for investigating the origin and spread mechanisms of plant pathogenic microorganisms. Citrus canker, caused by Xanthomonas citri pv. citri (Xcc), is one of the most devastating bacterial diseases in citrus production. Here, we report the complete genome sequence of Xcc strain GD82, isolated from Guangdong Province during the early outbreak stage in the 1980s. Comparative analysis with modern genomes revealed key differences in structural variations, functional single-nucleotide polymorphisms (SNPs), and phage-related fragments, suggesting potential associations between insertions/deletions (InDels) and pathogenicity or environmental adaptation. This study provides critical insights into the evolutionary trajectory of Xcc and the epidemiological dynamics of citrus canker in China.

Fruit shrubs’ lignocellulosic biomass remaining as waste after harvesting and/or after pruning is an underutilized, little-explored bioresource. Sea buckthorn (Hippophae rhamnoides L.), aronia (Aronia melanocarpa) and blackcurrant (Ribes nigrum) berries are rich in biologically active compounds, so these shrubs’ woody biomass derivatives are prospective investigation objects. The influence of pre-treated biomass, extracts, and purified proanthocyanidins on the oxidative stability of lipid-based systems was studied by accelerated oxidation method. Emulsion stability, antimicrobial activity against bacteria that causes acne—Cutibacterium acnes; contaminating wounds; skin care products—Streptococcus pyogenes, Pseudomonas aeruginosa, Staphylococcus aureus, and Bacillus cereus; cytotoxicity and phototoxicity of extracts and proanthocyanidins on HaCaT human keratinocytes were tested. The study established that biomass, lipophilic extracts obtained using liquefied hydrofluorocarbon, and hydrophilic extracts obtained by aqueous ethanol increased oxidative stability of lipid-based formulations. Compounds with skin-protecting properties were detected. Sea buckthorn and aronia hydrophilic extracts and proanthocyanidins had the highest antimicrobial activity. Low phototoxicity was revealed, emphasizing safety and applicability in topical formulations; human HaCaT keratinocyte viability was the best with aronia extracts, but none of the other samples decreased cell viability by more than 50%. It was proven that agro-waste biomass is a prospective source of multifunctional ingredients for cosmetic and pharmaceutical topical formulations.