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Binding a C-appended rhenium-(Bispyridine) carbonyl complex to β-Lactoglobulin: Effects of pH & cysteine modification on calyx affinity.
J Inorg Biochem
January 2025
Department of Chemistry, The University of Texas at Austin, Austin, TX 78712, USA. Electronic address:
Due to its commercial availability and well-defined structure, the interaction between bovine protein β-lactoglobulin (βLG) and a wide variety of non-native ligands - including transition metal complexes - has been explored, but its application as an artificial metalloenzyme scaffold is limited. This protein is hypothesized to transport fatty acids and other nutrients during juvenile development, and it binds hydrophobic ligands inside a binding pocket constructed upon an 8-stranded β-barrel, called the 'calyx'. Herein, we compare the binding behavior of two rhenium(anthracene-bispyridine) ('Anth-py') tricarbonyl complexes, one with a 12‑carbon chain appended to the ligand scaffold ('Anth-py') to βLG.
View Article and Find Full Text PDFFluorescence Properties of Novel Multiresonant Indolocarbazole Derivatives for Deep-Blue OLEDs from Multiscale Computer Modelling.
Molecules
January 2025
Enikolopov Institute of Synthetic Polymeric Materials, Russian Academy of Science, Profsoyuznaya 70, Moscow 117393, Russia.
Multiresonant fluorophores are a novel class of organic luminophores with a narrow emission spectrum. They can yield organic light-emitting devices, e.g.
View Article and Find Full Text PDFAlbumin as an Effective Auxiliary Agent for the Enriched Extraction of Anthraquinones and Curcumin from Plant Matrices.
Molecules
January 2025
Department of Pharmacy, University "Gabriele d'Annunzio" Chieti-Pescara, Via dei Vestini 31, 66100 Chieti Scalo, CH, Italy.
Nowadays, several processes to enrich desired bioactive compounds in plant extracts have been developed. The objective of the present study was to assess the performance of bovine serum albumin in increasing the extractive yields of anthraquinones and diarylheptanoids from their respective raw plant powder extracts. Aloe emodin, rhein, emodin, and chrysophanol, from , , , and , and curcumin from were analyzed in parent dry extracts, solubilized either with water, ethanol, or hydro-alcoholic mixtures, and in ones treated with aqueous solutions of bovine serum albumin by HPLC with UV/Vis detection.
View Article and Find Full Text PDFValidating Structural Predictions of Conjugated Macromolecules in Espaloma-Enabled Reproducible Workflows.
Int J Mol Sci
January 2025
Micron School of Materials Science and Engineering, Boise State University, Boise, ID 83725, USA.
We incorporated Espaloma forcefield parameterization into MoSDeF tools for performing molecular dynamics simulations of organic molecules with HOOMD-Blue. We compared equilibrium morphologies predicted for perylene and poly-3-hexylthiophene (P3HT) with the ESP-UA forcefield in the present work against prior work using the OPLS-UA forcefield. We found that, after resolving the chemical ambiguities in molecular topologies, ESP-UA is similar to GAFF.
View Article and Find Full Text PDFAloin remodels the cell wall of Candida albicans to reduce its hyphal virulence against oral candidiasis.
Appl Microbiol Biotechnol
January 2025
State Key Laboratory of Oral Diseases, National Center for Stomatology, National Clinical Research Center for Oral Diseases, West China School of Stomatology, Sichuan University, Chengdu, 610041, Sichuan, China.
Aloe vera (L.) Burm.f.
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