Results 171 to 180 of about 26,236 (204)

Probe-Atom Distributions Obtained from Mixed-Solvent Molecular Dynamics Improve the Scoring of Docking Calculations. [PDF]

J Chem Inf Model
Akaki K, Yanagisawa K, Akiyama Y.
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

PockLigGPT: Pocket-Sequence-Conditioned Molecular Generation with GPTs and RL. [PDF]

J Chem Inf Model
Varas Pardo P, Marcos-Ayuso G, Ulzurrun E, Ríos Insua D, Campillo NE.   +4 more
europepmc   +1 more source

Explore the Mechanism of Xiaoyaosan for Treatment of Bipolar Disorder Based on Network Pharmacology, Experimental Validation and Molecular Docking

CNS Neuroscience &Therapeutics, Volume 32, Issue 10, October 2026.
This study evaluates Xiaoyaosan (XYS) for bipolar disorder (BD) using network pharmacology and experimental validation. Molecular docking reveals interactions between active XYS compounds and potential core targets. Animal experiments confirm XYS alleviates BD‐like behaviors in mice by suppressing core targets, elucidating its multi‐target mechanism ...
Man Chen, Nana Ding, Xingmin Qiu, Lan Li, Yali Guo, Rongyanqi Wang, Xiaowei Mo, Tan Zou, Shangzhen Yu, Xiaojuan Li, Jiaxu Chen   +10 more
wiley   +1 more source

Skill-File-Guided Virtual Screening: A Single-Target Formyl Peptide Receptor 2 Case Study of Large-Language-Model-Coordinated Physics and Diffusion Docking. [PDF]

Comput Struct Biotechnol J
Gani O.
europepmc   +1 more source

Computational strategies to address therapeutic resistance in estrogen receptor‐positive breast cancer: A narrative review of molecular docking, molecular dynamics simulations, and emerging therapeutic targets

Clinical and Translational Discovery, Volume 6, Issue 5, October 2026.
Computational drug discovery integrates molecular docking, molecular dynamics simulations, and translational clinical targeting to identify next‐generation therapeutics that overcome endocrine resistance in ER‐positive breast cancer. Combined with multi‐omics, artificial intelligence, and biomarker‐guided precision oncology, these approaches accelerate
Emmanuel Ifeanyi Obeagu, Yaregal Asres
wiley   +1 more source

New insights into HPDL protein: identification of a novel Bi-allelic variant, docking simulation study, and literature review. [PDF]

BMC Med Genomics
Vaghefi F, Khosravi T, Motallebi F, Zarghami S, Al Sudani ZM, Rahimzadeh A, Kowsari A, Sefidbakht Y, Dolatabadi AK, Oladnabi M.   +9 more
europepmc   +1 more source

Plant‐Derived Polyphenol Salvianolic Acid B Attenuates Cardiomyocyte Pyroptosis by Modulating the MMP12–NLRP3 Signaling Axis

Food Science &Nutrition, Volume 14, Issue 10, October 2026.
HG induces MMP12 upregulation in AC16 cardiomyocytes, which activates the NLRP3 inflammasome, triggers GSDMD‐mediated pyroptosis, and promotes the release of inflammatory cytokines. Sal B alleviates cardiomyocyte damage by modulating MMP12, while MMP12 overexpression abrogates this protective effect.
Zilong Xie, Zhi‐Kai Yang, Longhui Zheng, Pinghua Wu, Shengxian Chen, Xiaotong Ye, Yi Gao   +6 more
wiley   +1 more source

Active ingredients and molecular targets of Tripterygium wilfordii against colorectal cancer: network pharmacology, molecular docking, molecular dynamics simulations and in vitro evaluation. [PDF]

J Comput Aided Mol Des
Gu Q, Zhao S, Zhang X, Zhou L, Wu X, Bian W, Zhu C, Tan G.   +7 more
europepmc   +1 more source

Integrated Multi‐Omics and Single‐Cell Analyses Implicate NOX4 as an Icariin‐Associated Oxidative Stress Regulatory Node in Gastric Cancer

Food Science &Nutrition, Volume 14, Issue 10, October 2026.
NOX4 represents a candidate icariin‐associated regulatory node in gastric cancer and may contribute to the cellular response to icariin through redox‐related signaling. ABSTRACT Icariin, a prenylated flavonoid glycoside from Epimedium species, is a representative dietary polyphenol with antioxidant, anti‐inflammatory, and antitumor properties.
Na Liang, Junyan Li, Zuchao Luo, Zijuan Song, Liyuan Zhang, Chengyi Zou, Chunming Li, Bochen Pan, Jiawei Yang   +8 more
wiley   +1 more source