Results 181 to 190 of about 46,324 (245)

Evaluating molecular docking for binding affinity predictions: a systematic analysis of key parameters and the utility of AlphaFold2 structures for the Schrödinger dataset. [PDF]

J Comput Aided Mol Des
Tornesakis K, Essex JW, Cox PA, König G.   +3 more
europepmc   +1 more source

Ginsenoside Rh1 Attenuates Alzheimer's Disease‐Like Deficits by Modulating Oxidative Stress and Mitochondrial Dysfunction via SIRT1‐Related Signaling

Phytotherapy Research, EarlyView.
Rh1 attenuates oxidative stress and mitochondrial dysfunction through SIRT1‐related signaling. ABSTRACT Alzheimer's disease (AD) remains a progressive neurodegenerative disorder with limited therapeutic options. Ginsenoside Rh1 has been reported to possess neuroprotective properties, yet its specific role and underlying mechanisms in AD are not fully ...
Shi‐Lu Li, Tao Lin, Wan‐chen Zou, Ya‐jun Wang, Jing‐tian Zhang, Zi Wang, Hong‐yuan Li, Long Chen, Li‐chun Zhao, Shen Ren, Wei Li   +10 more
wiley   +1 more source

Bend and Snap: Computationally Exploring the Helix Bias for Classifying Abl Kinase Allosteric Modulators. [PDF]

J Chem Inf Model
Leite PTTF, Fernandes PO, Martins DM, Almeida RL, Pöhner I, Moraes AH, Kronenberger T, Maltarollo VG.   +7 more
europepmc   +1 more source

Pyrene‐linked heterocyclic pyrazoles: Synthesis, antimicrobial screening, and in silico molecular insights

Smart Molecules, EarlyView.
A series of novel pyrene‐linked heterocyclic pyrazoles were synthesized and structurally characterized. The compounds were evaluated for antimicrobial activity against selected bacterial and fungal strains, showing promising inhibitory effects. Molecular docking studies provided insights into binding interactions and structure–activity relationships ...
Dinkal V. Kasundra, Paresh N. Patel
wiley   +1 more source

Critical Assessment of a Structure-Based Pipeline for Targeting the Long Noncoding RNA MALAT1. [PDF]

J Chem Inf Model
Aguti R, Bernetti M, Elisi GM, Cavalli A, Masetti M.   +4 more
europepmc   +1 more source

Artificial intelligence empowers targeted protein degradation: Core technological innovations, multi‐scenario applications, and translational prospects

Smart Molecules, EarlyView.
AI is transforming TPD by improving the design, prediction, and optimization of degraders such as PROTACs, molecular glues, and LYTACs. This review summarizes key AI‐driven advances, highlights applications across drug discovery stages, and discusses remaining challenges and future directions for accelerating the development of therapies against ...
Shuanglin Qin, Rui Peng, Guangshuai Zhang, Si Yan, Jin Xiao, Zishu Liu, Ziyu Tan, Qingqing Xie, Shangjie Li, Wei Luo, Xiaohe Xiao   +10 more
wiley   +1 more source

Active ingredients and molecular targets of Tripterygium wilfordii against colorectal cancer: network pharmacology, molecular docking, molecular dynamics simulations and in vitro evaluation. [PDF]

J Comput Aided Mol Des
Gu Q, Zhao S, Zhang X, Zhou L, Wu X, Bian W, Zhu C, Tan G.   +7 more
europepmc   +1 more source

Integrative Bioinformatics, Experimental Validation, and Interpretable Machine Learning Reveal Oxyresveratrol‐Mediated Protection Against Cadmium‐Induced Lung Adenocarcinoma‐Related Transcriptional Dysregulation

Environmental Toxicology, EarlyView.
ABSTRACT Cadmium (Cd) is a toxic heavy metal strongly implicated in lung adenocarcinoma (LUAD) through mechanisms involving oxidative stress, epigenetic dysregulation, and chronic inflammation. This study aimed to identify Cd‐responsive genes associated with LUAD and to evaluate the protective effects of oxyresveratrol (O‐RES) against Cd‐induced ...
Murat Isıyel, Hamid Ceylan, Yeliz Demir
wiley   +1 more source

Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation. [PDF]

Mol Biomed
Li L, Soriano LD, Kedir WM, Hoch FL, Loke DK.   +4 more
europepmc   +1 more source

Notoginsenoside‐Fa mitigates vascular endothelial permeability via targeting SUGT1 to stabilize NLRP3 in a resting state

British Journal of Pharmacology, EarlyView.
Background and Purpose Notoginsenoside‐Fa (Noto‐Fa) is an emerging active compound derived from notoginseng with promise in treating cardiovascular diseases. The development of cardiovascular diseases is intricately linked to the damage of vascular endothelium and it is widely acknowledged that numerous chronic inflammation pathways, especially the ...
Xiao‐Ying Yu, Da‐Hao Mai, Xing‐Ming Zhong, Li‐Ting Huang, Lan‐Ting Fu, He‐Cai Wang, Ke Wang, Hai‐Yan Li, Qiu‐He Chen, Yang Chen   +9 more
wiley   +1 more source