Results 271 to 280 of about 629,692 (340)

TAB2 Causes Neuronal Damage by Aggravating Microglia‐Mediated Neuroinflammation in Parkinson's Disease

Advanced Science, EarlyView.
In microglia, STAT3 upregulates TAB2, which promotes NF‐κB activation through its NZF domain‐mediated recognition of K63‐linked ubiquitin chains, leading to inflammatory cytokine release and subsequent neuronal injury. Lumacaftor suppresses TAB2 expression and directly binds the TAB2‐NZF domain to interrupt K63 ubiquitin recognition, thereby blocking ...
Yanhao Zhao, Zimeng Huang, Jianing Gao, Aolan Li, Huizhi Wang, Yingchuan Chen, Guanyu Zhu, Xin Zhang, Yin Jiang, Moxuan Zhang, Fangang Meng, Jianguo Zhang, Tingting Du   +12 more
wiley   +1 more source

Molecular modeling and quantum chemical calculation study of derived peptides from a Bowman-Birk inhibitor in complexes with trypsin. [PDF]

J Mol Model
Benício LFMA, Nascimento ÉCM, de Freitas SM, Martins JBL.   +3 more
europepmc   +1 more source

Corrigendum to "Computational screening of <i>Sophora flavescens</i> phytochemicals as potential aromatase inhibitors: Molecular docking, ADMET, Network pharmacology, Molecular dynamics simulation, and DFT studies" [Pharmaceutic. Sci. Adv. 4 (2026) 100108]. [PDF]

Pharm Sci Adv
Rashid L, Tasnim J, Mehedi Hasan M, Ismail H, Hossain KR, Sarker S, Younas A, Mujtaba M, Alam MT.   +8 more
europepmc   +1 more source

An Integrated Computational Workflow for Discovering Alkaloid-Derived Ligands of Cyclin-Dependent Kinase 2. [PDF]

Pharmaceuticals (Basel)
Do AT, Pham QL, Phung HTT, Pham MQ.
europepmc   +1 more source

Beyond the Score: Fixed-Budget Benchmarking of Virtual Screening Integration Strategies for Decision-Centric Drug Discovery. [PDF]

Int J Mol Sci
Tomarchio EG, Buccheri R, Rescifina A.
europepmc   +1 more source

Pushing the boundaries of virtual screening scale of combinatorial spaces with the V-SYNTHES approach. [PDF]

NPJ Drug Discov
Protopopov M, Semenenko O, Vasylchuk M, Sadybekov AV, Sadybekov AA, Horbatok K, Hrabovskyi O, Kapeliukha A, Nazarova A, Radchenko D, Katritch V, Tarkhanova O.   +11 more
europepmc   +1 more source

Functional insights into a putative 2-OG oxygenase involved in jasmonic acid metabolism and xylem development in Populus trichocarpa. [PDF]

Plant Cell Physiol
Wojciechowska N, Janicki M, Marzec-Schmidt K, Heitz T, Ślachetka M, Ludwików A, Bagniewska-Zadworna A.   +6 more
europepmc   +1 more source

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AutoDock Vina 1.2.0: new docking methods, expanded force field, and Python bindings

Journal of Chemical Information and Modeling, 2021
AutoDock Vina is arguably one of the fastest and most widely used open-source programs for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks support for modeling specific features such as macrocycles or explicit water
Jerome Eberhardt, Diogo Santos-Martins, A. Tillack, Stefano Forli   +3 more
semanticscholar   +1 more source