Results 181 to 190 of about 6,028,998 (307)

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

Exploring novel of 1,2,4-triazolo[4,3-a]quinoxaline sulfonamide regioisomers as anti-diabetic and anti-Alzheimer agents with in-silico molecular docking simulation. [PDF]

Sci Rep
Abusaif MS, Sh El-Sharief AM, Mohamed YA, Ammar YA, Ismail MA, Aboulthana WM, El-Gaby MSA, Ragab A.   +7 more
europepmc   +1 more source

Homology modeling and molecular docking simulation of some novel imidazo[1,2-a]pyridine-3-carboxamide (IPA) series as inhibitors of Mycobacterium tuberculosis. [PDF]

J Genet Eng Biotechnol, 2021
Abdullahi M, Adeniji SE, Arthur DE, Haruna A.   +3 more
europepmc   +1 more source

OsCPK12‐OsATPD1 Module Regulates Photosynthetic Acclimation to Light Stress in Rice

Advanced Science, EarlyView.
OsCPK12 interacts and phosphorylates OsAtpD1 at Ser8 in its transit peptide. This phosphorylation promote its chloroplast translocation, thereby maintaining ATP synthase activity and proton gradient (ΔpH) homeostasis and regulating photosynthetic acclimation, photoprotection, and repair under light stress.
Beifang Wang, Aaron Chan, Yongyi Fan, Yanwu Wang, Pao Xue, Yingxin Zhang, Xiaodeng Zhan, Weixun Wu, Ping Yu, Daibo Chen, Junlin Fu, Yongbo Hong, Xihong Shen, Lianping Sun, Aike Zhu, Shihua Cheng, Qunen Liu, Liyong Cao   +17 more
wiley   +1 more source

Astragalin improves cognitive disorder in Alzheimer's disease: Based on network pharmacology and molecular docking simulation. [PDF]

CNS Neurosci Ther
Du R, Pei H, He Z, Wang J, Zhou X, Li W, Zhu D, Zhang C.   +7 more
europepmc   +1 more source

Computational details of molecular structure, spectroscopic properties, topological studies and SARS-Cov-2 enzyme molecular docking simulation of substituted triazolo pyrimidine thione heterocycles. [PDF]

Spectrochim Acta A Mol Biomol Spectrosc, 2021
El Sayed DS, Abdelrehim EM.
europepmc   +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

Mechanism of curcumin on immune function in geese based on network pharmacology and molecular docking

Siliao yanjiu
The experiment aimed to investigate the molecular mechanism of curcumin in regulating the immune function of geese. A combination of network pharmacology, molecular docking, and molecular dynamics simulation was employed.
XIA Yuqin, ZHAO Jiaxin, LIU Qi, WEI Chunbo   +3 more
doaj  

Combatting biofilm formation of Klebsiella pneumoniae and Bacillus subtilis clinical strains from the oral cavity using biogenic Se-NPs: molecular docking simulation and cytotoxic effects on HepG2 cancer cells. [PDF]

BMC Microbiol
Yousef A, Abu-Elghait M, Rizk MS, Abdel-Hamid MS, Salem SS, El-Sherbiny GM.   +5 more
europepmc   +1 more source

RSF1‐Dependent PAR Turnover Promotes 53BP1 Liquid Condensate Formation at DNA Damage Sites

Advanced Science, EarlyView.
At sites of DNA damage, RSF1 recruits PARG to accelerate PAR turnover, triggering a switch from PAR‐driven condensates to 53BP1 condensates. This condensate transition enables p53‐dependent gene transcription and coordinates the DNA damage response.
Yungyeong Heo, Yonghyeon Kim, Nangyeong Hwang, Gwanho Sung, Sujin Jo, Yeonhu Lee, Ho‐Chul Kang, Jae‐Ho Lee, Yong Won Choi, Hyeseong Cho, Sunwoo Min   +10 more
wiley   +1 more source