Results 141 to 150 of about 46,324 (245)

Safety and Metabolic Effects of Withania somnifera Seed Extract and Powder in Rats: Insights From DPP‐4 Molecular Docking

Food Safety and Health, EarlyView.
Withania somnifera seed extract and powder improved metabolic parameters in rats, particularly at higher extract doses, without evident hepatic, renal, hematological, or histopathological toxicity. Molecular docking further predicted strong DPP‐4 inhibitory potential of withanone, supporting the antidiabetic potential of W. somnifera seeds.
Muhammad Usman Khalid, Muhammad Waqar, Muhammad Tauseef Sultan, Muhammad Maaz, Ahmad Mujtaba Noman, Hassan Raza, Muhammad Israr, Djilali Benabdelmoumene, Abdifetah Ibrahim Omar   +8 more
wiley   +1 more source

Cross-docking and redocking reveal distinct determinants of success in physics-based and AI-driven binding pose prediction in protein-ligand complexes. [PDF]

RSC Adv
Suri K, Yadav A, Tripathi A, Murugan NA.
europepmc   +1 more source

Polydatin Alleviates APAP‐Induced Hepatotoxicity by Targeting C/EBPβ to Suppress the NLRP3 Inflammasome Signaling Pathway

iNew Medicine, EarlyView.
PD alleviates APAP‐induced ALI by inhibiting the NLRP3 inflammasome signaling pathway. C/EBPβ is identified as a direct target via multimethod validation. PD promotes the deacetylation of C/EBPβ via Sirt1. The Sirt1/C/EBPβ/NLRP3 signaling axis is defined for PD's hepatoprotective effect.
Tian‐Yu Yang, Chen Wang, Yi Ding, Wei‐Kang Zhang, Ling Zheng, Li Yue, Lei Zhang   +6 more
wiley   +1 more source

<i>In Silico</i> Exploration of Cannabidiol Interactions with Outer Membrane Proteins in <i>Salmonella</i> Typhimurium LT2. [PDF]

Int J Mol Sci
Ibrahim I, Ndezure E, Lawrence K, Forte OA, Naidu N, Huitt L, Ajibola N, Xu J, Boakai RK, Mengu M, Akabanda F, Owusu-Kwarteng J, Ajayi OS, Ayariga JA.   +13 more
europepmc   +1 more source

New Hydrazone Derivatives Featuring Isatin and Piperazine Moieties: Synthesis, Cytotoxicity Evaluation, and Molecular Modeling Studies

Journal of Applied Toxicology, EarlyView.
ABSTRACT In this study, ten novel compounds (IPH1–IPH10) were designed by integrating three pharmacophores (isatin, piperazine, and hydrazone) commonly found in the molecular structures of anticancer agents. The target molecules were obtained by the reaction of in‐house prepared 4‐(4‐(pyridin/pyrimidin‐2‐yl)piperazin‐1‐yl)benzohydrazide with various ...
Semiha Köprü, Münevver Baran, Miyase Gözde Gündüz, Şengül Dilem Doğan   +3 more
wiley   +1 more source

<i>In Silico</i> Methods Applied in Drug and Pesticide Discovery. [PDF]

Molecules
Borota A, Stegarus DP, Rivera Sanchez G.
europepmc   +1 more source

Toll‐Like Receptors in the Mechanism of Hexabromocyclododecane‐Induced Production of Pro‐Inflammatory Cytokines

Journal of Applied Toxicology, EarlyView.
ABSTRACT Hexabromocyclododecane (HBCD), a brominated flame retardant, has raised increasing health concerns due to its bioaccumulation in human tissues and its ability to induce proinflammatory cytokines. Interleukin‐1β (IL‐1β), interleukin‐6 (IL‐6), and tumor necrosis factor‐α (TNF‐α) are major mediators of inflammation, and their chronic elevation ...
Wenjun Zhu, Aleshia Seaton‐Terry, Brian Townsend, Zinia Hunter, April Falconer‐Turner, Syeda Raika Shahid, Margaret Whalen   +6 more
wiley   +1 more source

MOZAIC: compound growth via in silico reactions and global optimization using Conformational Space Annealing. [PDF]

Bioinformatics
Yoo J, Shin WH.
europepmc   +1 more source

Effects of catechins, resveratrol, silymarin components and some of their conjugates on xanthine oxidase‐catalyzed xanthine and 6‐mercaptopurine oxidation

Journal of the Science of Food and Agriculture, Volume 105, Issue 5, Page 2765-2776, 30 March 2025.
Abstract BACKGROUND Over the past two decades, the global incidence of gout has markedly increased, affecting people worldwide. Considering the side effects of xanthine oxidase (XO) inhibitor drugs (e.g. allopurinol and febuxostat) used in the treatment of hyperuricemia and gout, the potential application of phytochemicals has been widely studied.
Tímea Bencsik, Orsolya Balázs, Róbert G Vida, Balázs Z Zsidó, Csaba Hetényi, Kateřina Valentová, Miklós Poór   +6 more
wiley   +1 more source

Computational evaluation of EPA-PC binding to GCase in neuronopathic Gaucher disease. [PDF]

Curr Res Struct Biol
Nagori R, Rai PK, Solanki M, Sabharwal U, Patel P.   +4 more
europepmc   +1 more source