SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications.

We have developed an algorithm to generate a new spectra-based descriptor, called SpectraFP, in order to digitalize the chemical shifts of C NMR spectra, as well as potentially important data from other spectroscopic techniques. This descriptor is a fingerprint vector with defined sizes and values of 0 and 1, with the ability to correct chemical shift fluctuations. To explore the applicability of SpectraFP, we outlined two application scenarios: (1) the prediction of six functional groups by machine learning (ML) models and (2) the search for structures based on the similarity between the query spectrum and spectra in an experimental database, both in the SpectraFP format.

Classical Food Quality Attributes and the Metabolic Profile of Cambuci, a Native Brazilian Atlantic Rainforest Fruit.

The cambuci is a native Brazilian fruit from the Atlantic Forest biome. A soft and astringent pulp, a green color, and a sweet aroma are its main characteristics. Classical food quality attributes (fresh fruit mass, fruit height, diameters, total soluble solid, titratable acidity, and ratio) and the metabolic profile from ten accessions from three different locations were analyzed herein by analytical methods (refractometry and neutralization titration) and nuclear magnetic resonance spectroscopy.

A Blue-Light-Emitting Cadmium Coordination Polymer with 75.4% Photoluminescence Quantum Yield.

We report a novel bright deep-blue-emitting crystal form based on a simple cadmium coordination polymer with an impressive external photoluminescence quantum yield of 75.4(9)%.

A Novel Polymer-Lipid Hybrid Nanoparticle for the Improvement of Topotecan Hydrochloride Physicochemical Properties.

Background: Topotecan (TPT) is a water-soluble derivate of camptothecin, which undergoes ring-opening hydrolysis in neutral solutions, leading to stability loss and poor cellular uptake. Lipid nanoencapsulation can improve TPT stability, and polymer-lipid hybrid nanoparticles (PLN) are interesting alternatives to improve TPT nanoencapsulation.

Objective: This study seeks to prepare complexes between the cationic TPT and the negatively charged dextran sulfate (DS) with a view of improving drug loading, chemical stability and release control.

Structural insights into Cn-AMP1, a short disulfide-free multifunctional peptide from green coconut water.

Multifunctional and promiscuous antimicrobial peptides (AMPs) can be used as an efficient strategy to control pathogens. However, little is known about the structural properties of plant promiscuous AMPs without disulfide bonds. CD and NMR were used to elucidate the structure of the promiscuous peptide Cn-AMP1, a disulfide-free peptide isolated from green coconut water.