Results 131 to 140 of about 26,232 (247)

Integrated docking-molecular dynamics, ADME-toxicity profiling, and transcriptomic validation identify oroxylin a as a TLR7-targeting flavonoid candidate in systemic lupus erythematosus. [PDF]

Front Chem
Albarrak N, Albjeedi H, Kamal E, Aldawsari MF, Altayb HN, Moglad E.   +5 more
europepmc   +1 more source

Phytochemical Fingerprinting of Sanchezia nobilis Hook. F. Leaf Extract and Evaluation of Anxiolytic, Cytotoxic, and Antioxidant Activities In Vivo, In Vitro, and In Silico

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
GC‐MS fingerprinting demonstrated that ethanolic leaf extract of Sanchezia nobilis (SNE) many phytochemicals out of which aniline and isoquinoline showed potential binding affinity to alpha1GABAA receptor responsible for anxiolytic effects. In vitro studies confirmed antioxidant effects of SNE.
Progga Paramita Paul, Musfiqur Rahman Sakib, Pritam Kundu, Dabashis Chakraborty, Tasnim Fatema, Shahriar Hossen, Ahsan Abid, Trina Mitra, Manik Chandra Shill, Utpal Kumar Karmakar   +9 more
wiley   +1 more source

Confidence-Gated Triage: Coupling Drug-Target Affinity and ADME-T Predictions to Prioritise Compounds for Docking. [PDF]

Pharmaceuticals (Basel)
Yalcin Ozkat G.
europepmc   +1 more source

Development of Benzothiophene–Bearing Bis–oxadiazole Derivatives for Potential Anticancer Targets: Evaluation of DFT, ADME–Tox, and In Silico Docking

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
Innovative synthesis of a novel benzothiophene–based bis–oxadiazole derivatives. The structural characterization was performed using experimental and theoretical methods. Significant anticancer activity against selected cancer cell lines. Three derivatives showed good activity 7b, 7g and 7i with IC50 values 7.5 ± 1.04 and 9.5 ± 1.01 µg/mL.
Nagaraju Madala, Vishal Sharma, Srilalitha Vinnakota   +2 more
wiley   +1 more source

Transitioning from Transcriptomics to Proteomics: Enhancing Mechanistic Accuracy in PBPK Modeling via Absolute Protein Abundances. [PDF]

CPT Pharmacometrics Syst Pharmacol
Ning C, Pugliano A, Winter M, Wu K, Annaert P.   +4 more
europepmc   +1 more source

Chlorothiophene‐Substituted N‐Phenylpyrazolines: Synthesis, Anticancer Evaluation, and Computational Insight into COX‐2 Inhibition

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
Eight novel N‐phenylpyrazoline derivatives bearing chlorothiophene moieties were synthesized and evaluated for anticancer activity against T47D, MCF7, and WiDr cell lines. Compound 2g showed the strongest cytotoxicity against WiDr cells (IC50 = 19.63 µg/mL) with the highest selectivity index (665.88), highlighting its potential as a selective ...
Nikma Farismatur Riza, Fia Fathiana Wulan, Tegar Asanda Ghifari, Endang Astuti, Tutik Dwi Wahyuningsih   +4 more
wiley   +1 more source

Transformers for molecular property prediction: domain adaptation efficiently improves performance. [PDF]

J Cheminform
Sultan A, Rausch-Dupont M, Khan S, Kalinina O, Klakow D, Volkamer A.   +5 more
europepmc   +1 more source

Coordinated TNF–NF‐κB and PI3K–Akt Modulation by Yueju Pill in Hashimoto's Thyroiditis: A Network Pharmacology and Molecular Docking Study

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
Network pharmacology and molecular docking identify a coordinated dual‐axis regulatory framework for Yueju pill in Hashimoto's thyroiditis. Candidate compounds and prioritized targets converge on TNF–NF‐κB inflammatory and PI3K–Akt survival/apoptosis signaling, providing computational support for a testable multi‐target hypothesis requiring ...
Hao Zhang, Kuojun Ren, Shengying Wang
wiley   +1 more source

Modular assembly and property profiling of an expansive, shape-defined library of pentacyclic saturated N-heterocycles. [PDF]

Chem Sci
Boschi E, Mazunin D, Mueller A, Zimmerli D, Wechsler D, Ebert MO, Bartelmus C, Binder M, Wagner B, Weinmann C, Kroll C, Haap W, Bode JW.   +12 more
europepmc   +1 more source

Convolvulus althaeoides as a Potential Natural Source in Cancer Prophylaxis and Treatment: LC‐ESI‐MS/MS, GC‐MS, In Vitro, and In Silico Investigations

Chemistry &Biodiversity, Volume 23, Issue 10, October 2026.
n‐hexane and EtOAc fractions of Convolvulus althaeoides aerial parts have potent cytotoxicity, significant antioxidant, and moderate anti‐inflammatory effects. These activities emphasize the potential role of this plant in cancer prophylaxis and treatment.
Ahmed R. Hassan, Shaimaa Negm El‐Dein, Amany M. Korkor, Nourelhoda F. Hassan, Ahmed A. M. A. Selim   +4 more
wiley   +1 more source