Results 61 to 70 of about 1,723,253 (280)

Practical Computational Exploration of Chemical Reaction Space: Assessing the Chemical Stability of Active Pharmaceutical Ingredients Under Acidic Conditions

Angewandte Chemie, EarlyView.
Metadynamics simulations drive automated reaction exploration of acid‐catalysed drug degradation, generating a network spanning 1720 species and 2471 elementary steps. QM‐based filtering reduces the network to eight candidate pathways for rigorous DFT refinement and microkinetic modelling.
Julius Seumer, Maria Harris Rasmussen, Oriana Brea, Mikko Muuronen, Andreas H. Göller, Jan H. Jensen   +5 more
wiley   +2 more sources

Compound Abrus cantoniensis Extract Alleviates AFB1‐Induced Liver Injury by Regulating PI3K‐AKT Pathway and Gut Microbiota/Butyrate Metabolism

Advanced Science, EarlyView.
ACCE has a good alleviating effect on AFB1‐induced liver injury, and this alleviating effect is related to the PI3K‐AKT pathway regulated by ACCE and the butyrate metabolism of gut microbiota. ABSTRACT Aflatoxin B1 (AFB1) is a potent hepatotoxin commonly ingested through contaminated food. Abrus cantoniensis Hance, a traditional Chinese medicinal herb,
Hongjie Hu, Ming cheng, Shiqi Zheng, Huixin Liu, Xiaofang Wei, Wenwen Yang, Hongchun Yang, Liuyang Yuan, Li Jiang, Jie Chen, Linglong Zhao, Yanchao Guo, Hongbin Si   +12 more
wiley   +1 more source

Photoactivated Platinum Complexes: Targeting Membrane Proteins and Organelles for Precision Cancer Therapy

Angewandte Chemie, EarlyView.
This review highlights an emerging anticancer approach integrating platinum agents into photodynamic therapy (PDT) and photoactivated chemotherapy (PACT) systems, further augmented by cancer cell membrane‐ and organelle‐targeting. By directing photoactivated platinum complexes from nontargeted distribution to cancer cells or defined subcellular sites ...
Shu Chen, Qiyuan Zhou, Jiaqian Xu, Guangyu Zhu   +3 more
wiley   +2 more sources

From prediction to adaptation: rethinking the epistemic role of inhalation toxicology

Frontiers in Toxicology
Inhalation toxicology has long aimed to predict the health effects of airborne substances before exposure occurs, relying on stable dose-response relationships and well-characterized hazards.
Samir Dekali
doaj   +1 more source

Oral Recombinant Human Collagen III Protects Gastric Mucosa via G‐Quadruplex‐Mediated Activation of the Pla2g4a‐Prostaglandin Axis

Advanced Science, EarlyView.
Orally administered recombinant human type III collagen protects the gastric mucosa from ethanol‐induced injury by coordinating redox homeostasis, epithelial barrier repair, and arachidonic acid–prostaglandin metabolism. Gastric digestion releases the pentapeptide GPAEF, which interacts with the Pla2g4a promoter G‐quadruplex in a structure‐dependent ...
Xinyue Lan, Qiu Dai, Yanhui Wang, Jiaxuan Gu, Chengyun Wang, Weicheng Xu, Xinru Gao, Jiageng Cheng, Wentao Geng, Xiaowen Wu, Haihang Li, Xiaoyun He, Shengwei Fu, Longjiao Zhu, Wentao Xu   +14 more
wiley   +1 more source

Accessibility and Alignment of Trans‐Cleavage Substrates Modulate the Kinetics of Cas12a Ribonucleoprotein

Angewandte Chemie, EarlyView.
Two key binding events that collectively determine the catalytic efficiency of trans‐cleavage: (1) the substrate passing through the gap between the REC and NUC domains, determined by Kpass, and (2) the alignment of the substrate with the catalytic triad of the ribonucleoprotein, determined by Kalign.
Jianyu Hu, Wei Feng, Hongquan Zhang, X. Chris Le   +3 more
wiley   +2 more sources

Orthogonal Light‐ and Enzyme‐Triggered and‐Gate Prodrugs for Senolytic Therapy

Advanced Science, EarlyView.
An orthogonal AND‐gate prodrug platform combines 390 nm near‐UV photocleavage with SA‐β‐gal activation to control payload release in senescent cells. Its modular architecture enables 4‐MU fluorescence, doxorubicin‐mediated cytotoxicity, and ARV‐771‐driven BRD4 degradation, supporting stimulus‐controlled senolytic design in cellular and organoid models.
Mengyang Chang, Kaixue Zhang, Junwei Wang, Fangchao Bi, Zhuoxin Dai, Miao Yang, Ming Liu, Huanzhi Peng, Franklin Zhang, Yuan Guo, Jigang Dai, Quanxing Liu, Wei Wang   +12 more
wiley   +1 more source

A Novel Reactive Oxygen Species‐Responsive Bone‐Targeted Nanoplatform Based on Cloperastine Attenuates Ovariectomy‐Induced Bone Loss by Inhibiting Osteoclast Oxidative Phosphorylation

Advanced Science, EarlyView.
Cloperastine suppresses osteoclastogenesis by inhibiting PGC1β‐mediated oxidative phosphorylation. Its incorporation into a ROS‐responsive, Asp8‐modified nanoplatform enhances skeletal accumulation. The resulting Clo/Asp8‐PMK‐MCs combine cloperastine‐mediated antiresorptive activity with carrier‐mediated osteogenic activity to attenuate OVX‐induced ...
Haibo Liang, Yong Xiao, Jiangtao Luo, Xiao Yang, Yayun Yang, Qihang Wu, Chenxin Yu, Zhihao Zhou, Xiaoqing Si, Jiansen Miao, Yiting Tu, Qichen Lu, Boreng Qian, Xiangyang Wang, Jiake Xu, Changcan Shi, Haiming Jin   +16 more
wiley   +1 more source

Computational toxicology [PDF]

Human & Experimental Toxicology, 2015
Predictive toxicology plays a critical role in reducing the failure rate of new drugs in pharmaceutical research and development. Despite recent gains in our understanding of drug-induced toxicity, however, it is urgent that the utility and limitations of our current predictive tools be determined in order to identify gaps in our understanding of ...
R T, Naven, S, Louise-May
openaire   +2 more sources

Machine learning methods in computational toxicology

, 2020
© Springer Science+Business Media, LLC, part of Springer Nature 2018. Various methods of machine learning, supervised and unsupervised, linear and nonlinear, classification and regression, in combination with various types of molecular descriptors, both “

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