Results 151 to 160 of about 56,978 (263)

Molecular descriptor driven QSPR modeling of Papp, TEER and Efflux Ratio from Caco‐2 cells using machine learning for various phytochemicals

open access: yesJournal of the Science of Food and Agriculture, Volume 106, Issue 11, Page 6606-6616, 30 August 2026.
Abstract BACKGROUND The present study aimed to develop and validate quantitative structure–property relationship (QSPR) models for predicting permeability related bioavailability indicators including apparent permeability (Papp), trans‐epithelial electrical resistance (TEER) and efflux ratio (ER) based on molecular descriptors (n = 5003) of 83 ...
Jin‐Woo Kim   +5 more
wiley   +1 more source

Evaluation of the Cytotoxicity of Biochar Aqueous Extract in Caco-2 Cells: Time-Dependent Regulation of Apoptosis, Associated with miRNA Modulation. [PDF]

open access: yesMolecules
Amin S   +7 more
europepmc   +1 more source

Topliss‐Guided Optimization of Acetanilide‐Based Soluble Epoxide Hydrolase Inhibitors: Exploring the Pentafluorosulfanyl Group as a Potency‐Enhancing Motif

open access: yesChemMedChem, Volume 21, Issue 16, 27 August 2026.
Can an amide analog retain the high potency of the classic urea motif in soluble epoxide hydrolase inhibitors? Through a single unconventional switch, the introduction of the underexplored pentafluorosulfanyl group into an amide analog of TPPU, the authors restored high inhibitory potency.
Alba López‐Ruiz   +17 more
wiley   +1 more source

Pyridyl‐Thiazole‐Thiosemicarbazones as Antitrypanosomatidae Agents: Design, Synthesis, and In Silico Profiling

open access: yesChemMedChem, Volume 21, Issue 16, 27 August 2026.
A novel pyridine–thiazole derivative, Compound 8, exhibited potent dual antitrypanosomatid activity. It demonstrated remarkable in vitro efficacy against Trypanosoma cruzi (IC50 = 1.0 µM) and L. amazonensis (IC50 = 3.9 µM). Molecular docking studies suggested interactions with heme and multiple molecular targets.
Anderson José Firmino Santos da Silva   +10 more
wiley   +1 more source

Kinetic Compatibility as a Predictor of PTP1B Inhibitor Combination Outcomes: An Integrated Experimental and Computational Study

open access: yesChemMedChem, Volume 21, Issue 16, 27 August 2026.
Combining PTP1B inhibitors of distinct kinetic mechanisms determines their pharmacological outcome. Integrating enzyme kinetics, docking, molecular dynamics, and membrane‐permeability simulations, we show that mechanistically compatible pairs (competitive + competitive; uncompetitive + mixed) yield additivity, whereas competitive + uncompetitive ...
Jonathan Trapala   +7 more
wiley   +1 more source

Contribution of organic anion transporting polypeptides to bile acid uptake in the Caco-2 cell monolayer and gastrointestinal tract. [PDF]

open access: yesJ Biol Chem
Kurobe-Takashima Y   +9 more
europepmc   +1 more source

Valorization of fruit pits from Prunus laurocerasus and Prunus cerasifera as agro‐food byproducts: Bioactive properties and safety assessment for potential food additive applications

open access: yesJournal of the Science of Food and Agriculture, Volume 106, Issue 10, Page 6002-6014, 15 August 2026.
Abstract BACKGROUND Food additives are widely used to extend the shelf life of foods and maintain their quality. In this study, the potential of Prunus laurocerasus and Prunus cerasifera fruit pits (endocarp and seed) as food additives was investigated in terms of cytotoxicity, antigenotoxicity, antioxidant activity, enzymatic anti‐browning, and urease
Zühal Bayrakçeken Güven   +4 more
wiley   +1 more source

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