Results 211 to 220 of about 338,443 (309)

In Silico Studies of Potent Tyrosine Kinase Inhibitors: Molecular Docking and Pharmacophore Modeling Approaches. [PDF]

Molecules
Mavridis E, Pontiki E, Hadjipavlou-Litina D.   +2 more
europepmc   +1 more source

Discovery of a Potent Fluorescence Polarization Probe for Identifying USP1 Allosteric Inhibitors

Advanced Science, EarlyView.
This study presents the first ubiquitin‐specific protease 1 (USP1) allosteric fluoroprobe and fluorescence polarization assay, enabling the differentiation of allosteric and catalytic site inhibitors. Further, a novel class of tetrahydroisoquinoline‐based USP1 inhibitors is designed, with compound 14a (USP1 IC50 = 29.9 nM) showing strong selectivity ...
Jiawei Cheng, Peipei Wang, Pengfei Wang, Jiamin Wang, Baiyang Li, Daqing Fang, Jian He, Xiaobei Hu, Weijuan Kan, Yubo Zhou, Chunpu Li, Jia Li, Hong Liu   +12 more
wiley   +1 more source

SwiftTCR: efficient computational docking protocol of TCRpMHC-I complexes using restricted rotation matrices. [PDF]

Brief Bioinform
Parizi FM, Aarts YJM, Smit N, Dona Roran AR, Diepenbroek D, Krösschell WA, Thijs L, Tepperik J, Marzella DF, Ramakrishnan G, Xue LC.   +10 more
europepmc   +1 more source

Revisiting Target‐Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter

Advanced Science, EarlyView.
TarPass provides a rigorous benchmark for target‐aware de novo molecular generation by jointly evaluating protein‐ligand interactions, molecular plausibility, and drug‐likeness on 18 well‐studied targets. Results show that current models often fail to consistently surpass random baseline in target‐specific enrichment, while post hoc multi‐tier virtual ...
Rui Qin, Zijie Chen, Yurong Li, Meijing Fang, Longji Shen, Yilong Su, Odin Zhang, Qinghan Wang, Qun Su, Jike Wang, Tingjun Hou, Yu Kang   +11 more
wiley   +1 more source

Antibacterial Activity and Molecular Docking Studies of Black Cumin (<i>Nigella sativa</i> L.) Oil and Its Comparison with Some Antibiotics. [PDF]

Int J Mol Sci
Kanıcı Tarhane A, Zeyrek CT, Tarhane S, Sert M, Filazi İ, Büyük F, Sirka L, Salduz Ç.   +7 more
europepmc   +1 more source

Scalable Engineering of Bio‐Manufactured Extracellular Vesicles for Selective Delivery in Ovarian Cancer Patient‐Derived Models

Advanced Science, EarlyView.
Engineered extracellular vesicles displaying Ephrin‐B2 selectively target Ephrin‐B4–expressing ovarian cancer cells, enabling precise delivery in patient‐derived models. This scalable bio‐manufacturing platform reveals a versatile strategy to exploit Ephrin signaling for highly specific therapeutic payload delivery and motivates exploration of tailored
Nihar Godbole, Andrew Lai, Alexander Quinn, Marianne Gillard, Dominic Guanzon, Katherin Scholz‐Romero, Alexis Salas‐Burgos, Bastián Lillo Dapremont, Rohan Lourie, Naven Chetty, Richard Lobb, Kate Beecher, Amy E. McCart Reed, Kaltin Ferguson, Biao Sun, Yaowu He, John D. Hooper, Carlos Salomon   +17 more
wiley   +1 more source

Integrated Computational Profiling Links Position-specific O-Methylation to Spontaneous Complexation and Improved Binding in Flavonoid-HER2 Systems. [PDF]

Bioinform Biol Insights
Akinnusi PA, Olubode SO, Okai DNA, Akinbami OI, Oyerinde DO, Akinnusi AJ.   +5 more
europepmc   +1 more source

Cancer‐Associated Fibroblast‐Derived Sphingosine‐1‐Phosphate Activates a MALL–SDC4 Axis to Facilitate Perineural Invasion in Pancreatic Cancer

Advanced Science, EarlyView.
CAF‐derived S1P activates the S1PR3‐JNK‐Jun signaling pathway, thereby transcriptionally upregulating MALL expression in cancer cells. MALL increases the cell‐surface abundance of SDC4 by promoting its recycling and restricting its lysosomal degradation, which in turn enhances RhoA‐p‐MLC2‐dependent amoeboid invasion and SDC4‐PTN axis‐mediated cancer ...
Wang Peng, Mengdie Cao, Hai Huang, Shuya Bai, Luyao Liu, Jingwen Liang, Haochen Cui, Qiaodan Zhou, Shiru Chen, Jiamei Jiang, Luoxia Liu, Zhou Luan, Wei Chen, Si Xiong, Ronghua Wang, Bin Cheng, Yuchong Zhao   +16 more
wiley   +1 more source

A Leakage-Aware Drug Discovery Workflow for PKM2 and MAPK1 Integrating Scaffold Validation, Molecular Docking and Structural Triage. [PDF]

Int J Mol Sci
Ucar F, Kati N.
europepmc   +1 more source

T Cell‐Independent Role of PD‐L1 in Kidney Repair: Mitigation of Tubular DNA Damage via PD‐L1/BRCA1 Interaction Following AKI

Advanced Science, EarlyView.
PD‐L1 is primarily expressed in renal tubules and upregulated in both murine models of AKI and renal biopsy samples from patients with AKI. PD‐L1 can promote adaptive TECs repair through interacting with BRCA1, independent of its canonical immunomodulatory function of T cells, and PD‐L1 supplementation may represent a promising therapeutic strategy for
Wei Jiang, Tao‐Tao Tang, Wei‐Jie Ni, Jin‐Xuan Wei, Liang‐Yun‐Zi Jiang, Qing Yin, Yi‐Lin Zhang, Zuo‐Lin Li, Yi Wen, Xin‐Lu Wang, Jun‐Yuan Shen, Xiao‐Jun Ouyang, Ming‐Zhu Zheng, Jian Xu, Xiaofei An, Lin‐Li Lv, Bi‐Cheng Liu, Bin Wang   +17 more
wiley   +1 more source