Results 251 to 260 of about 629,692 (340)

Integrated transcriptomic profiling implicates MAPK14/p38α as a candidate shared molecular target at the sepsis-postoperative delirium interface with computational evidence for a losartan-MAPK14 association. [PDF]

PLoS One
Kong WJ, Xue JX, Yu L, Zhou QS, Zhang HQ, Jin J, Deng JT.   +6 more
europepmc   +1 more source

Computationally Evidence‐Grounded Sequence‐First Design of Peptide Binders

Advanced Science, EarlyView.
BOND‐PEP enables controllable, sequence‐first peptide binder design by grounding generation in binding evidence retrieved for each target. It uses topology‐conditioned message passing to integrate relevant peptide examples with the target protein sequence, forming a residue‐level representation that guides the generation of diverse, target‐specific ...
Wenze Ding
wiley   +1 more source

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

Chemical Bond‐Orchestrated Energy Depletion to Augment Lung Cancer Chemo‐Immunotherapy

Advanced Science, EarlyView.
This study grafted dichloroacetic acid (DCA) into perylenediimide (PDI) skeleton via ionic or covalent bond to create novel metabolic agent PDIC‐AC and PDIC‐NAC, explicitly elaborated the underlying energy metabolism and therapeutic mechanism, and developed a promising strategy for energy metabolism‐targeting chemo‐immunotherapy by chemical bond ...
Xuejie Zhao, Yuting Liu, Xiao Huang, Liwen Zhao, Chunli Li, Yongwei Huang   +5 more
wiley   +1 more source

Mechanistic inhibition of herpes simplex virus-1 UL21 immune-evasion function by natural-product scaffolds: A multi-tier docking, dynamics, and energetic profiling approach. [PDF]

PLoS One
Suleman M, Ali I, Sayaf AM, Hassan F, Ilahi U, Alissa M, Crovella S, Shaito AA, Yassine HM.   +8 more
europepmc   +1 more source

Application and Single‐Cell Regulation Mechanism of Engineered EVs Combined With 4D‐Printed Hydrogel for Infected Burn Repair

Advanced Science, EarlyView.
4D bioprinted hydrogel loaded with FGF2‐modified extracellular vesicles (4D@F‐EVs) targets dermal fibroblasts and elevates local wound FGF2 levels via sustained release of F‐EVs. It activates PI3K‐Akt signaling, restores critical KGF+ fibroblast–KGFR+ keratinocyte crosstalk, enhances robust angiogenesis and collagen deposition to efficiently repair ...
Xiaomin Wang, Xiaoyan Li, Xiao Xu, Kelun Zhang, Fengjiao Yu, Zhen Shang, Nailong Pan, Junlin Lv, Yiwei Xu, Yan Tang, Liang Zhang, Xiaotong Li, Taoyi Wang, Jing Tao, Jiaxu Song, Mengyu Zhang, Xin Ma, Dan Han, Xiaoying Kong, Wenhua Xu   +19 more
wiley   +1 more source

Thymol-Rich Lippia thymoides Mart. & Schauer (Verbenaceae) Essential Oil: Seasonal Chemical Variation, Antioxidant Capacity, Artemia salina Toxicity, and AChE Docking. [PDF]

Chem Biodivers
Cruz JN, Silva SG, Morais AAB, de Lima AB, Gomes ARQ, Hamoy M, Andrade EHA.   +6 more
europepmc   +1 more source

Notes on docks and dock construction

, 1910
openaire   +2 more sources

Multi‐Omics Integration Identifies a CDH3‐Associated Malignant Epithelial State and Immunosuppressive Niche to Predict Prognosis in Thymic Epithelial Tumors

Advanced Science, EarlyView.
Single‐cell, spatial, molecular, and pathology analyses identify a CDH3‐associated malignant epithelial state in thymic epithelial tumors. This state links stem‐like and EMT programs to M2 macrophage–rich immunosuppressive niches, genomic instability, poor survival, and drug vulnerability.
Yuntao Feng, Jingyu Chen, Lang Xia, Tao Wang, Yuzhou Wang, Lei Zhang, Guofang Zhao, Long Xu, Juemin Yu, Yunlang She, Junqi Wu, Yue Zhao, Chang Chen, Deping Zhao   +13 more
wiley   +1 more source

Inhibition and Molecular Recognition of Lactoperoxidase by Acetohydrazide-Based Sulfonamide Derivatives. [PDF]

J Mol Recognit
Gökçe B, Arslan G, Muhammed MT, Albayrak Ö.   +3 more
europepmc   +1 more source