Update on chiral recognition mechanisms in separation science

Journal of Separation Science, Journal Year: 2024, Volume and Issue: 47(9-10)

Published: May 1, 2024

The stereospecific analysis of chiral molecules is an important issue in many scientific fields. In separation sciences, this achieved via the formation transient diastereomeric complexes between a selector and selectand enantiomers driven by molecular interactions including electrostatic, ion‐dipole, dipole‐dipole, van der Waals or π‐π as well hydrogen halogen bonds depending on nature selectand. Nuclear magnetic resonance spectroscopy modeling methods are currently most frequently applied techniques to understand selector‐selectand at level draw conclusions mechanism. present short review summarizes some recent achievements for understanding recognition selectors combining with and/or spectroscopic dating 2020 early 2024. include polysaccharide derivatives, cyclodextrins, macrocyclic glycopeptides, proteins, donor‐acceptor type selectors, ion‐exchangers, crown ethers, micelles. application ionic liquids deep eutectic solvents, further also briefly addressed. A compilation all published literature has not been attempted.

Language: Английский

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Structural investigation, DNA/Mpox/COVID-19 molecular docking, and biological assays of two novel Co(II) and Cu(II) complexes derived from tri- and bi-dentate pyridyl-functionalized phosphoric triamide ligand [Ph]P(O)[NH-2Py]2

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: unknown, P. 113318 - 113318

Published: Oct. 1, 2024

Language: Английский

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THE FUTURE OF PLANT LECTINOLOGY: ADVANCED TECHNOLOGIES AND COMPUTATIONAL TOOLS

BBA Advances, Journal Year: 2025, Volume and Issue: unknown, P. 100145 - 100145

Published: Jan. 1, 2025

Language: Английский

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Trace Element Chromium-D-Phenylalanine Complex: Anti-Inflammatory and Antioxidant Insights from In Vivo and In Silico Studies

Biological Trace Element Research, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 4, 2025

Language: Английский

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Imaging CDK4/6 Broaden Options of Breast Cancer Diagnostics with Positron Emission Tomography

Journal of Medicinal Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 13, 2025

This study developed a novel PET radiotracer to screen breast cancer patients sensitive CDK4/6 inhibitors, guiding personalized treatment. Two CDK4/6-targeting precursors were synthesized and evaluated in vitro vivo. Three cell lines─MCF-7, MDA-MB-231, MDA-MB-468─were selected based on decreasing sensitivity palbociclib. Compared [68Ga]Ga-DOTA-Hexa-CDKi, [68Ga]Ga-DOTA-Bua-CDKi clearly identified lines with high PET/CT imaging showed significantly higher uptake of (8.40 ± 0.85%ID/g) MCF-7 tumors 60 min after tracer injection, significant differences tumor among the three models (P < 0.05). Blocking assays demonstrated specific [68Ga]Ga-DOTA-Bua-CDKi. Biosafety tests validated its safety as diagnostic agent. highly targeting effective contrast models. To our knowledge, is one first radiotracers assess CDK inhibitor sensitivity, offering promise for evaluating patient responses inhibitors.

Language: Английский

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Approaches for Inclusion Complexes of Ezetimibe with Cyclodextrins: Strategies for Solubility Enhancement and Interaction Analysis via Molecular Docking

International Journal of Molecular Sciences, Journal Year: 2025, Volume and Issue: 26(4), P. 1686 - 1686

Published: Feb. 16, 2025

This study aimed to improve the solubility of ezetimibe (EZT), which has low aqueous solubility, by preparing complexes using β-cyclodextrin (β-CD) derivatives. Phase studies and Job's plot confirmed a high apparent stability constant for EZT with β-CD even higher constants its derivatives, establishing 1:1 stoichiometric ratio. The composites were prepared spray drying over range molar ratios, their physicochemical properties evaluated techniques such as scanning electron microscopy (SEM), powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FT-IR). Saturation in vitro dissolution tests revealed that increased CD ratios. EZT/RM-β-CD inclusion (ICs) EZT/DM-β-CD ICs exhibited similar was greater than EZT/HP-β-CD EZT/SBE-β-CD (where RM, DM, HP, SEB represent H, CH3, -CH2-CHOH-CH3 -(CH2)4-SO3Na synthetic respectively). Most complexes, except at 1:2 or showed superior compared commercial products. Molecular docking simulations within CD, revealing hydrogen bonds binding energies aligned trends. These findings suggest derivatives significantly highlighting potential developing more effective oral solid formulations hyperlipidemia treatment.

Language: Английский

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Molecular Modelling in Bioactive Peptide Discovery and Characterisation

Biomolecules, Journal Year: 2025, Volume and Issue: 15(4), P. 524 - 524

Published: April 3, 2025

Molecular modelling is a vital tool in the discovery and characterisation of bioactive peptides, providing insights into their structural properties interactions with biological targets. Many models predicting peptide function or structure rely on intrinsic properties, including influence amino acid composition, sequence, chain length, which impact stability, folding, aggregation, target interaction. Homology predicts structures based known templates. Peptide-protein can be explored using molecular docking techniques, but there are challenges related to inherent flexibility addressed by more computationally intensive approaches that consider movement over time, called dynamics (MD). Virtual screening many usually against single target, enables rapid identification potential peptides from large libraries, typically approaches. The integration artificial intelligence (AI) has transformed leveraging amounts data. AlphaFold general protein prediction deep learning greatly improved predictions conformations interactions, addition estimates model accuracy at each residue guide interpretation. Peptide being further enhanced Protein Language Models (PLMs), deep-learning-derived statistical learn computer representations useful identify fundamental patterns proteins. Recent methodological developments discussed context canonical as well those modifications cyclisations. In designing therapeutics, main outstanding challenge for these methods incorporation diverse non-canonical acids

Language: Английский

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Leveraging innovative research tools to meet public health challenges: a BioMed21 workshop report

NAM journal., Journal Year: 2025, Volume and Issue: unknown, P. 100023 - 100023

Published: April 1, 2025

Language: Английский

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Development of a β-lactamase activity assay for detecting ligand-protein interactions using an engineered split intein and β-lactamase

Bulletin of the Chemical Society of Japan, Journal Year: 2024, Volume and Issue: 97(3)

Published: Feb. 16, 2024

Abstract Several synthetic compounds bind to proteins of interest and inhibit protein–protein interactions. To develop a detection method for the interactions between target proteins, we used an engineered split intein derived from Nostoc punctiforme PCC73102 (Npu) DnaE TEM-1 β-lactamase as reporter proteins. We constructed ligands bearing 6-residue C-terminal peptide Npu Cys-Trp C-extein, N-terminal region residues 24–284 β-lactamase. Specific ligand–protein such phosphopeptide–Src homology domain 2 (SH2) c-Src imatinib–quinone reductase (NQO2) increased protein trans-splicing (PTS) reaction rates yields. The PTS product showed enhanced activity compared with starting materials. PTS-based assay was quantitative analysis signal sequence 9-residue Escherichia coli (E. coli) lipoprotein (Lpp) 46–159 outer membrane A (OmpA) (LppOmpA) were conjugated display them on live E. cell surfaces. surfaces provided resistance carbenicillin.

Language: Английский

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Molecular modeling study to unravel complexation of daclatasvir and its enantiomer by β-cyclodextrins. Computational analysis using quantum mechanics and molecular dynamics

Carbohydrate Polymers, Journal Year: 2024, Volume and Issue: 346, P. 122483 - 122483

Published: July 14, 2024

A computational study was performed to unravel mechanisms underlying capillary electrophoresis enantioseparations of daclatasvir and its (R,R,R,R)-enantiomer with native methylated β-cyclodextrins (β-CDs) as chiral selectors. Considering the enantioseparation results benchmark, structures β-CD seven β-CDs were optimized by quantum mechanics, their topography computed molecular properties compared. Furthermore, electron charge density distribution macrocycles also evaluated calculating electrostatic potential pivotal regions β-CDs. The function hydrogen bonds in complexation process CDs derived from mechanics analysis confirmed dynamics, orthogonal techniques. presence a round-shaped cavity used selector appeared necessary requirement for (R,R,R,R)-enantiomer. In this regard, it that round shape is sustained formed between adjacent glucopyranose units blocking rotation linking glycosidic bonds. hydroxy groups at 6-position concurrent absence 2-position evidenced important factors enantiomer

Language: Английский

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