Results 81 to 90 of about 92,560 (238)

Transcriptome-conditioned molecule generation via gene interaction-aware fragment modeling with a GPT-based architecture

Scientific Reports
Phenotype-driven drug discovery leverages cellular responses to guide the design of therapeutic molecules. Recent advancements in transcriptomics have provided extensive datasets describing how gene expression changes in response to various chemical ...
Bonil Koo, Bo Kyung Park, Sun Kim
doaj   +1 more source

Malformin A1–mediated cytotoxicity in ovarian cancer cells occurs through pyroptosis and autophagy

FEBS Open Bio, EarlyView.
This study investigated the effects of the natural compound Malformin A1 (MA1) on the cytoskeleton that regulates cell proliferation and migration. Disruption of the cytoskeleton can impair these processes and promote cancer cell death. MA1 disrupted cytoskeletal organization, induced DNA damage, inflammation, activated autophagy, and pyroptosis ...
Nada Abdullah Hassan, Ikram A. Burney, Shika Hanif Malgundkar, Siva Ramamoorthy, Ressin Varghese, Mohamed A. Al‐Kindi, Hamad Al Riyami, Shadia Al Bahlani, Sergey Dobretsov, Syed Imran Hassan, Benjamin K. Tsang, Yahya Tamimi   +11 more
wiley   +1 more source

Identification of (20R)‐protopanaxadiol from Panax ginseng as a novel anti‐SARS‐CoV‐2 compound

FEBS Open Bio, EarlyView.
We established a noninfectious BAC‐based SARS‐CoV‐2 replicon that enables antiviral screening under BSL‐2 conditions. Using this platform, we screened 373 food‐derived compounds and identified (20R)‐protopanaxadiol from Panax ginseng as a novel inhibitor of SARS‐CoV‐2 RNA replication, highlighting the value of safe replicon systems for antiviral ...
Midori Takeda, Natsue Maezono, Rina Uchikoshi, Nobuyuki Kato, Masanori Ikeda   +4 more
wiley   +1 more source

Integrated framework of fragment-based method and generative model for lead drug molecules discovery

Intelligent Systems with Applications
Generative models have proven valuable in generating novel lead molecules with drug-like properties. However, beyond generating drug-like molecules, the generative model should also be able to create drug molecules with structural properties and ...
Uche A.K. Chude-Okonkwo, Odifentse Lehasa   +1 more
doaj   +1 more source

Ranking Hits From Saturation Transfer Difference Nuclear Magnetic Resonance–Based Fragment Screening

Frontiers in Chemistry, 2019
Fragment-based screening is an established route to identify low-molecular-weight molecules to generate high-affinity inhibitors in drug discovery.
Jonas Aretz, Jonas Aretz, Christoph Rademacher, Christoph Rademacher   +3 more
doaj   +1 more source

Avidin is evolutionarily conserved in fish but dispensable for development and resistance against Streptococcus agalactiae in zebrafish

FEBS Open Bio, EarlyView.
The presence of biotin‐binding avidin proteins in fish and their biological significance are poorly characterized. We cataloged fish avidins and demonstrate that they are widely present and evolutionarily conserved. We created avd knockout zebrafish and show that zebavidin is dispensable for development and that resistance of avd knockout embryos in ...
Anni K. Saralahti, Markus J. T. Ojanen, Mataleena Parikka, Otto Kauko, Mika Rämet, Vesa P. Hytönen   +5 more
wiley   +1 more source

RNA Sequencing Resolves Cryptic Pathogenic Variants in Mitochondrial Disease

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective Mitochondrial diseases are the most common inherited metabolic disorders, characterized by pronounced clinical and genetic heterogeneity that complicates molecular diagnosis. Although DNA‐based sequencing approaches have become standard in genetic testing, up to half of patients remain without a definitive diagnosis.
Zhimei Liu, Xin Duan, Fatemeh Peymani, Jia Wang, Chengjia Bao, Chaolong Xu, Ying Zou, Zixuan Zhang, Yunxi Zhang, Tongyue Li, Martin Pavlov, Junling Wang, Minhan Song, Tianyu Song, Xiaodi Han, Mingxi Sun, Danmin Shen, Ruoyu Duan, Huafang Jiang, Manting Xu, Holger Prokisch, Fang Fang   +21 more
wiley   +1 more source

Comparing the Effect of Semi‐Immersive Virtual Reality, Computerized Cognitive Training, and Traditional Rehabilitation on Cognitive Function in Multiple Sclerosis: A Randomized Clinical Trial

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Background Cognitive impairment is a common non‐motor symptom in Multiple Sclerosis (MS), negatively affecting autonomy and Quality of Life (QoL). Innovative rehabilitation strategies, such as semi‐immersive virtual reality (VR) and computerized cognitive training (CCT), may offer advantages over traditional cognitive rehabilitation (TCR ...
Maria Grazia Maggio, Desiree Latella, Lilla Bonanno, Paulo Cezar Rocha dos Santos, Marcos Maldonado‐Díaz, Meir Plotnik, Rosaria De Luca, Angelo Quartarone, Rocco Salvatore Calabrò   +8 more
wiley   +1 more source

Ofatumumab in Myelin Oligodendrocyte Glycoprotein Antibody–Associated Disease: A Comparison With Rituximab

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Objective To evaluate the efficacy and safety of ofatumumab in patients with myelin oligodendrocyte glycoprotein antibody–associated disease (MOGAD), and compare it with rituximab. Methods We conducted a single–center, observational study including 22 MOGAD patients treated with ofatumumab and 21 treated with rituximab.
Yuxin Fan, Lei Zhou, Jingzi ZhangBao, Hongmei Tan, Zhouzhou Wang, Chao Quan   +5 more
wiley   +1 more source

Protocol to perform fragment screening using NMR spectroscopy

STAR Protocols
Summary: Fragment-based drug design plays an important role in drug discovery. Protein-observed NMR experiments with isotopically labeled samples are used to probe target-ligand interactions and map the ligand-binding sites.
Qiwei Huang, CongBao Kang
doaj   +1 more source