Results 81 to 90 of about 46,324 (245)

A Site‐Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design

Advanced Science, EarlyView.
MolDBG is a site‐aware, sequence‐only framework that unifies drug‐target affinity prediction, binding‐site identification, and affinity‐conditioned molecular generation for structured proteins. Guided by multi‐task binding‐site supervision, it aligns interaction‐critical residues before learning drug‐target representations and simultaneously infers ...
Gang Luo, Qianqian Zhang, Chenhao Wang, Zhiheng Yi, Alex Jinpeng Wang, Jing Tang, Min Li   +6 more
wiley   +1 more source

Development of A. solani β-tubulin models and comparison of docking results for benzo[d]azoles derivatives as potential antifungal agents

Chimica Techno Acta
An approach to developing a docking protocol using free software such as KNIME, DataWarrior, AutoDock Vina, AutoDockTools, OpenBabel and the SWISS-MODEL service was described.
Konstantin L. Obydennov, Tatiana A. Kalinina, Tatiana V. Glukhareva, Vasiliy A. Bakulev   +3 more
doaj   +1 more source

Uncoupling Type I Interferon Benefits From Inflammatory Toxicity: Transformer‐Prioritized Precision Agonists for Potent and Safer Cancer Immunotherapy

Advanced Science, EarlyView.
A Transformer‐based AI framework, DLINP, screens millions of compounds to identify Co68, a cobalt‐pincer organometallic complex that biases TLR4‐MD2 signaling toward antitumor interferon activation while suppressing inflammatory toxicity through an early TLR4‐SYK‐STAT1 axis.
Xuefei Guo, Yang Zhao, Xianle Rong, Xingyu Chen, Xiao Wang, Tianyi Liu, Yunfei Xie, Yushu Zou, Pingsen Zhao, Qiang Liu, Fuping You   +10 more
wiley   +1 more source

CDK4/MERCs/PINK1 Axis Drives PFOA/HFPO‐TA‐Induced Cardiac Senescence via Mitophagy Defect and cGAS‐STING Activation: In Vitro Amelioration by Cycloastragenol

Advanced Science, EarlyView.
The present study demonstrated that PFOA and HFPO‐TA exposure suppressed CDK4, disrupted MERCs and impaired PINK1/Parkin‐mediated mitophagy, thereby accelerating cardiac senescence, whereas CAG effectively reversed these pathological changes in vitro. Our findings identify CDK4 as a critical regulator bridging mitophagy defects and cardiac senescence ...
Nuo‐Wa Li, Jun‐Ze Jiang, Ying‐Ying Liu, Tian‐Tian Zhang, Kanwar Kumar Malhi, Xin Yao, Jin‐Long Li   +6 more
wiley   +1 more source

Comparison of two molecular docking programs: the accuracy of ligand pose prediction

Current Issues in Pharmacy and Medical Sciences
The study was perform to compare the output of two different docking programs (Molegro Vritual Docker and AutoDock) in simulation of ligand-receptor interactions for β1 and β2 adrenergic receptors.
Marcin Maciejewski, Katarzyna Targowska-Duda, Anita Płazińska   +2 more
doaj   +1 more source

Gut Microbiota‐Isoallolithocholic Acid Crosstalk Promotes Calcium Oxalate Kidney Stone Formation via PARP1‐Mediated Parthanatos

Advanced Science, EarlyView.
ABSTRACT Bile acids have been implicated in calcium oxalate (CaOx) nephrolithiasis. Here, we employ multi‐omics approaches to identify isoallolithocholic acid (isoalloLCA) as the key bile acid elevated in the feces, serum, kidney, and urine of CaOx rats, confirmed by spatial metabolomics.
Zijian Zhou, Ruixi Yu, Xuan Zhou, Feng Shi, Zeyu Lin, Peng Gao, Lujia Wang, Ninghan Feng, Zhong Wu, Dawei Wang   +9 more
wiley   +1 more source

A Novel Tetramethylpyrazine Chalcone Hybrid- HCTMPPK, as a Potential Anti-Lung Cancer Agent by Downregulating MELK

Drug Design, Development and Therapy
Yan Ma,1,2,* Qian Cui,3,* Wenjing Zhu,1,4,* Mei Wang,1,2 Li Zhai,5 Wenmin Hu,1,2 Dongdong Liu,6 Min Liu,5 Yongchun Li,2 Meng Li,2 Wei Han1,2 1Qingdao Key Laboratory of Common Diseases, Qingdao Municipal Hospital, School of Medicine and ...
Ma Y, Cui Q, Zhu W, Wang M, Zhai L, Hu W, Liu D, Liu M, Li Y, Li M, Han W   +10 more
doaj  

Targeting β2‐Adrenergic Receptor Stability With Lycorine Reveals a Host‐Directed Pathway for Antiviral Defense Against Poxviruses

Advanced Science, EarlyView.
Chronic stress drives autophagy‐mediated β2‐AR degradation, impairing antiviral immunity and promoting poxvirus lethality. Lycorine directly stabilizes β2‐AR to restore host defense, suppress excessive inflammation and improve survival. ABSTRACT Psychological stress is a pervasive yet poorly understood modulator of infectious disease outcomes. Here, we
Xin Zhang, Shuqin Xu, Zixuan Zhang, Chenwen Wan, Xiaoqin Wang, Peihua Wang, Huini Yang, Tianxiao Huang, Yijia Yuan, Faiza Atique, Rui Yang, Yingli He, Zhijun Liu   +12 more
wiley   +1 more source

Binding energies and equilibrium dissociation constants calculated by AutoDock.

, 2014
1All sites are number according to Figure 1B.2Corresponding to the lowest energy binding modes shown in Figure 1C.3Output by AutoDock as estimated “inhibition” constant calculated from the estimated free energy of binding at 298.15 K.Binding energies and
Antonio Baici (625005), Marko Novinec (380749), Brigita Lenarčič (380752)   +2 more
core   +1 more source

Repurposing FDA‐Approved Drugs to Inhibit Fungal PPTases for Broad‐Spectrum Synergy

Advanced Science, EarlyView.
Fungal secondary metabolites serve as crucial virulence effectors; however, the potential of their biosynthetic pathways as antifungal targets remains inadequately comprehended. Repurposed FDA‐approved drugs inhibit fungal PPTase (essential for secondary metabolism) in vivo.
Zili Song, Can Zhao, Qiaoling Wang, Hongjiao Zhang, Xiao Liu, Linqi Wang, Michael Bromley, Wen‐Bing Yin   +7 more
wiley   +1 more source