Results 81 to 90 of about 6,028,998 (307)

Deep Contrastive Learning for High‐Throughput Prediction of Drug Resistance Mutations from Sequences

Advanced Science, EarlyView.
This study presents DeepMutDTA, a deep learning framework aimed at predicting mutation‐induced changes in protein‐drug interactions and prioritizing variants potentially linked to drug resistance. Trained on large‐scale data, it incorporates SimSiam‐MuTF, a label‐aware contrastive fine‐tuning strategy that encourages separation between WT and MT ...
Xiaowen Hu, Pan Zhang, Shangqian Wu, Hao Sun, Minwei Li, Sophia Tsoka, Zizhang Sheng, Lei Deng   +7 more
wiley   +1 more source

QCSPScore: a new scoring function for driving protein-ligand docking with quantitative chemical shifts perturbations [PDF]

, 2010
Through the use of information about the biological target structure, the optimization of potential drugs can be improved. In this work I have developed a procedure that uses the quantitative change in the chemical perturbations (CSP) in the protein from
González Ruiz, Domingo
core  

A Molecular Docking and Dynamics Simulation Study on Prevention of Merozoite Red Blood Cell Invasion by Targeting Plasmodium vivax Duffy Binding Protein with Zingiberaceae Bioactive Compounds

Uniciencia
[Objective] Plasmodium vivax predominantly infects many people in numerous tropical areas, including Southeast Asia, the Western Pacific, the Americas, and the Eastern Mediterranean.
Muhammad Fikri Heikal, Wira Eka Putra, Sustiprijatno, Arief Hidayatullah, Diana Widiastuti, Mardiana Lelitawati   +5 more
doaj   +1 more source

Phosphorylation‐Facilitated CKB Lactylation At K11 By GCN5 Enhances Creatine Kinase Activity and Mitigates Neuronal Damage After Cerebral Ischemia‐Reperfusion

Advanced Science, EarlyView.
This study uncovers hierarchical coordination between K11 lactylation and S199 phosphorylation of CKB in cerebral ischemia‐reperfusion injury. Such dual modifications potentiate CKB enzymatic function, remodel energy metabolism, alleviate oxidative stress and neuronal damage, and represent a viable therapeutic target for stroke treatment.
Chao Duan, Ruolin Zhang, Shihui Ding, Ying Feng, Tao Shen, Ziwei Wang, Wendai Bao, Ke Shui, Jun Qin, Jun Chen, Min Zhang, Zijing Ren, Dongmei Zhao, Xingrong Guo, Zhibing Ai, Xin Yang, Peiyang Zhou, Zhiqiang Dong   +17 more
wiley   +1 more source

Development of a normal mode-based geometric simulation approach for investigating the intrinsic mobility of proteins [PDF]

, 2010
Specific functions of biological systems often require conformational transitions of macromolecules. Thus, being able to describe and predict conformational changes of biological macromolecules is not only important for understanding their impact on ...
Ahmed, Aqeel
core  

Chemoproteomic Identification of AKT2 as a Paclitaxel‐Binding Protein via C─C Bond‐Linked Probe PTX‐4 in Paclitaxel‐Resistant Breast Cancer

Advanced Science, EarlyView.
ABSTRACT Breast cancer remains one of the most prevalent malignancies among women, and taxane‐based chemotherapies such as paclitaxel and docetaxel are central to standard treatment regimens. However, drug resistance in breast cancer limits therapeutic efficacy and contributes to recurrence and metastasis.
Kai Wang, Yuqing Yuan, Wei Shen, Xiuxiu Yang, Xiaokang Wu, Haihua Zhou, Yi Hu, Qing Zhu   +7 more
wiley   +1 more source

BAP31 Drives Cartilage Calcification through Disruption of Autophagosome–Lysosome Fusion in Osteoarthritis

Advanced Science, EarlyView.
Mechanical stress activates BAP31 in chondrocytes. BAP31 competes with ATG14 for binding to STX17, disrupting the STX17–ATG14 complex required for autophagosome–lysosome fusion. The resultant autophagic flux blockade drives the generation of autophagy‐derived exosomes, which mediate pathological cartilage calcification in OA. Chondrocyte‐targeted BAP31
Zhi‐hua Xu, Ruo‐xin Wang, Feng He, Qian Liu, Fu‐yin Li, Min Hui, Yu‐qian Shi, Yu Jiang, Qing‐hua Li, Jun‐wen Jing, Shi‐bin Yu, Li‐tian Ma, Qian‐nan Niu, Mian Zhang   +13 more
wiley   +1 more source

Selenium Nanoparticles Selectively Target KRAS G13D to Inhibit Colorectal Cancer

Advanced Science, EarlyView.
The mechanisms of SeNPs therapy in cancer treatment, encompass three parallel actions: (1) seleno‐amino acids, key metabolites, upregulate GPX2 expression, thereby inhibiting tumor metastasis via the GPX2‐HIF1α‐VEGF signaling pathway; (2) selenite (SeO32−), an inorganic metabolite, forms hydrogen bonds with amino acid residues 13–17 of the KRAS G13D ...
Xiaoting Liu, Chong Wu, Shiyao Song, Li Ma, Shaoqing Huang, Yuting He, Qinghai Li, Yanzhou Chang, Dan Jiang, Yong Mei, Junchao Cai, Zhenshuang Du, Tianfeng Chen, Weiling He   +13 more
wiley   +1 more source

All Test Result of Molecular Docking Simulation

, 2019
All dataset of molecular docking simulation and pharmacological ...
Usman Sumo Friend Tambunan (6705446)
core   +1 more source

Molecular Editing Reveals a Bilobalide Chemotype that Attenuates Prolyl Endopeptidase (PREP)‐Linked Neuroinflammation

Advanced Science, EarlyView.
Molecular editing of bilobalide uncovers BB56, a PREP‐engaging chemotype with enhanced anti‐inflammatory activity in microglia. Integrated CETSA‐MS, SAR, and pathway analyses link BB56 to attenuation of p38 MAPK/NF‐κB and NLRP3‐associated inflammatory signaling, highlighting bilobalide editing as a strategy for developing neuroinflammation‐modulating ...
Chanin Sillapachaiyaporn, Wenjing Wang, Yao Qin, Lili Yan, Stephan Scheeff, Xu He, Qiong Wu, Yue Lin, Jinsai Shang, Xin Ye, Jing Liu, Kailei Sun, Chun Wai Yeung, Junzhe Huang, Zhenghui Chen, Xiaodong Liu, Yiqun Geng, Shannon Wing Ngor Au, Bonaventure Y. Ip, Ho Ko, Billy Wai‐Lung Ng   +20 more
wiley   +1 more source