Results 121 to 130 of about 279,921 (297)

Computational approaches for investigating protein-ligand interactions - towards an in-depth understanding of the dengue virus methyltransferase [PDF]

, 2013
Interactions between proteins and their ligands play crucial roles in many biological processes, such as metabolism, signaling, transport, regulation or molecular recognition. Understanding the molecular basis of protein-ligand interactions is thus of
Schmidt, Tobias Benjamin
core   +1 more source

Targeting UXS1‐Dependent Glucuronate Detoxification Potentiates Metformin's Anti‐Tumor Efficacy in Lung Adenocarcinoma

Advanced Science, EarlyView.
This study reveals that metformin promotes glucuronic acid metabolism in lung adenocarcinoma by activating UGDH S476 phosphorylation and enhancing the conversion of UDPG to UDPGA based on metabolomics analysis. Through compound virtual screening, it is found that plantainoside targeting UGDH downstream UXS1 leads to UDPGA toxicity accumulation ...
Qihai Sui, Zhencong Chen, Guangyao Shan, Zhengyang Hu, Xing Jin, Jiaqi Liang, Yanjun Yi, Jiacheng Yin, Haochun Shi, Xifei Jiang, Junjie Xi, Zongwu Lin, Cheng Zhan, Fenghao Sun, Wei Jiang   +14 more
wiley   +1 more source

A Pentaradial and Bilateral Combined Photoreception System in the Sea Cucumber is Mediated by a Blue Light‐Sensitive R‐Opsin

Advanced Science, EarlyView.
The sea cucumber Holothuria leucospilota detects blue and adjacent wavelengths of light via an r‐opsin with a maximum absorption at 459 nm. In the oral tentacles, papillae, and tube feet, distinct light‐sensing structures with specialized morphologies are formed, constituting a unique pentaradial and bilateral combined photoreception system.
Jiasheng Huang, Chunhua Ren, Zhou Qin, Yimeng Cui, Bingbing Zhang, Peng Luo, Xuan Wang, Yaoqi Xie, Xin Zhang, Aifen Yan, Yang Zhang, Dingding Fan, Yang Liu, Wenjie Pan, Xiao Jiang, Lihong Yuan, Haipeng Qin, David M. Irwin, Chaoqun Hu, Yang Liu, Ting Chen   +20 more
wiley   +1 more source

Integrated Network Pharmacology, Molecular Docking and Animal Experiment to Explore the Efficacy and Potential Mechanism of Baiyu Decoction Against Ulcerative Colitis by Enema [PDF]

, 2023
Yuan Cui,1,2 Jingyi Hu,2 Yanan Li,1,2 Ryan Au,1,2 Yulai Fang,2 Cheng Cheng,1 Feng Xu,1,2 Weiyang Li,1,2 Yuguang Wu,1,2 Lei Zhu,2 Hong Shen2 1Nanjing University of Chinese Medicine, Nanjing, People’s Republic of China; 2Affiliated Hospital of Nanjing ...
Fang Y, Cheng C, Li W, Li Y, Hu J, Cui Y, Zhu L, Au R, Xu F, Shen H, Wu Y   +10 more
core  

A comparative review on technical aspects on molecular docking techniques

Journal of Contemporary Pharmacy
Because it makes it easier to comprehend how tiny compounds interact with target proteins, molecular docking is an essential computational technique in drug discovery and development.
Muhammad Naeem Aamir, Muhammad Munawar Hayat   +1 more
doaj  

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

Noncovalent interactions between hydroxylated polycyclic aromatic hydrocarbon and DNA: Molecular docking and QSAR study [PDF]

, 2011
Polycyclic aromatic hydrocarbons (PAHs) can be hydroxylated by CYP450-oxidases (1A1 and 1B1 mainly) and may cause DNA damage and cancer. However, the mechanism of such interactions has not been fully understood.
Fei Li, Jianmin Zhao, You, Liping, Xuehua Li, Xiaoli Liu, Liu, Xiaoli, Liping You, Wu, Huifeng, Huifeng Wu, Li, Xuehua, Linbao Zhang, Li, Fei, Zhang, Linbao, Zhao, Jianmin   +13 more
core   +1 more source

Agnuside Stabilizes the Complex I Assembly Factor NDUFAF6 to Reinforce Mitochondrial Efficiency and Thermogenic Responsiveness

Advanced Science, EarlyView.
ABSTRACT Brown and beige adipocytes dissipate energy as heat, yet effective strategies to enhance their mitochondrial efficiency remain limited. Here, we identify Agnuside (AGN) as a selective stabilizer of the complex I assembly factor NDUFAF6. AGN directly binds cytosolic NDUFAF6, suppresses its ubiquitination, prolongs its half‐life, and facilitates
Qingwen Zhao, Li Xie, Qianzhuo Wang, Shuying Dai, Bei Li, Yingjuan Zhang, Zhe Sun, Yue Gao   +7 more
wiley   +1 more source

Computational Analyses of Protein-Ligand Interactions [PDF]

, 2010
Protein-ligand interactions have a central role in all processes in living systems. A comprehensive understanding of protein interactions with small molecules is of great interest as it provides opportunities for understanding protein function and ...
Haider, Kamran
core  

PRMT1‐Mediated LDHA Methylation Drives STAT3 Lactylation to Orchestrate Intestinal Inflammation and Tumorigenesis

Advanced Science, EarlyView.
This study identifies an immunometabolic axis wherein SAM‐driven PRMT1 methylates LDHA, enhancing its activity. The resultant lactate induces STAT3 K709 lactylation, which stabilizes an active conformation to promote STAT3 phosphorylation and IL‐10 expression.
Hui Wang, Mengyu Zhang, Weipeng Gong, Jiaxuan Wu, Junping Zhang, Wenxiu Zhang, Yue Liu, Kui Wang, Canhua Huang, Jun Zhou, Sijin Wu, Yan Li, Tianliang Li   +12 more
wiley   +1 more source