Results 101 to 110 of about 109,425 (326)

3D-QSAR, Molecular Docking and Molecular Dynamics Simulation of Pseudomonas aeruginosa LpxC Inhibitors

International Journal of Molecular Sciences, 2017
As an important target for the development of novel antibiotics, UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase (LpxC) has been widely studied. Pyridone methylsulfone hydroxamate (PMH) compounds can effectively inhibit the catalytic activity of LpxC.
Zuo, Ke, Liang, Li, Du, Wenyi, Sun, Xin, Liu, Wei, Gou, Xiaojun, Wan, Hua, Hu, Jianping   +7 more
openaire   +2 more sources

NDST3‐Induced Epigenetic Reprogramming Reverses Neurodegeneration in Parkinson's Disease

Advanced Science, EarlyView.
NDST3‐mediated epigenetic reprogramming revitalizes neuronal circuits in the substantia nigra and striatum to halt dopaminergic neuron degeneration and restore motor function in Parkinson's disease models. This strategy promotes neuronal maintenance and functional recovery, highlighting NDST3's therapeutic potential in neurodegenerative disorders ...
Yujung Chang, Yongwoo Na, Hyeonjoo Im, Garam Yang, Seungseon Yang, Hyun Soo Shim, Chunggoo Kim, GyeungYun Kim, Hyeok Ju Park, Hee Young Kim, Seung Eun Lee, Wonwoong Lee, Yoon Ha, Sungho Park, Jieun Kim, Won‐Young Cho, Woong Sun, Jong‐Seo Kim, Junsang Yoo   +18 more
wiley   +1 more source

Inclusion of Enclosed Hydration Effects in the Binding Free Energy Estimation of Dopamine D3 Receptor Complexes

, 2019
Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as potent binders of
Cordone, Pierpaolo, Gadhiya, Satishkumar, Gallicchio, Emilio, Harding, Wayne W., Kurtzman, Tom, Pal, Rajat Kumar, Ramsey, Steve, Wickstrom, Lauren   +7 more
core   +2 more sources

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

, 2022
L. Athishu Anthony, D. Rajaraman, G. Sundararajan, M. Suresh, P. Nethaji, Jaganathan Ramakrishnan, P. Kumaradhas   +6 more
openalex   +2 more sources

Mitochondrial Calcium Uniporter Drives Chemoresistance in Pancreatic Cancer via Glutathione‐Mediated Stemness Maintenance

Advanced Science, EarlyView.
PDAC has a poor prognosis due to chemoresistance. We revealed that MCU upregulation is associated with chemoresistance and stemness in PDAC. MCU‐mediated Ca2+ influx induced ER stress, activating the PERK‐ATF4/NRF2 axis to enhance PSAT1/SLC711 expression and glutathione synthesis, reducing ROS and maintaining stemness.
Zekun Li, Chenyang Meng, Guangcong Shen, Yueying Shan, Junjin Wang, Diliyaer Abudukeremu, Rui Zhao, Bo Ni, Chao Xu, Xiaofan Guo, Jun Yu, Kaiyuan Wang, Shengyu Yang, YunZhan Li, Yongjie Xie, Tianxing Zhou, Jihui Hao, Xiuchao Wang   +17 more
wiley   +1 more source

USP9X as a Candidate Mediator of Prenatal Aspirin‐Induced Ovarian Reserve Reduction in Offspring Mice

Advanced Science, EarlyView.
This study suggests that prenatal aspirin exposure is associated with reduced ovarian reserve in offspring, associated with HDAC1‐linked epigenetic downregulation of Usp9x as a candidate mechanism. These preclinical findings provide new insights into fetal‐origin ovarian disorders and contribute to the evidence base concerning aspirin's gestational ...
Yating Li, Caiyun Ge, Wai Yen Yim, Hui Feng, Tiancheng Wu, Lu Chen, Qiaohua Xiong, Shumin Pan, Mei Wang, Huijun Chen, Yuanzhen Zhang, Hui Wang   +11 more
wiley   +1 more source

Molecular docking and molecular dynamics study of 3-hydroxybutyrate with polymers for diabetic ketoacidosis-targeted molecularly imprinted polymers [PDF]

Journal of Pharmacy & Pharmacognosy Research
Context: Molecularly imprinted polymers (MIPs) are promising materials with tailored binding sites that can selectively recognize and bind target molecules.
Aiyi Asnawi, Ellin Febrina, Widhya Aligita, La Ode Aman, Fachrul Razi   +4 more
doaj   +1 more source

Gut Bacteria Improve Depressive Symptoms by Degrading Cortisol into Androgen

Advanced Science, EarlyView.
Chronic stress is an important risk factor for stress‐related disorders such as depression. Stress hormone cortisol is essential for the pathogenesis of stress‐related disorders such as depression. Some gut microbiota degraded cortisol, and improve depressive symptoms.
Xiong Wang, Qing Wu, Hao‐Long Zeng, Yin Shen, Hong‐Han Zhang, Jun Gong, Qi Zhang, Jia‐Zhao Xie, Da‐Wei Ye, Zi‐Yong Sun, Zhong‐Chun Liu, Li‐Ming Cheng, Di Li   +12 more
wiley   +1 more source

Targeted Inhibition of CD74+ Macrophages by Luteolin via CEBPB/P65 Signaling Ameliorates Osteoarthritis Progression

Advanced Science, EarlyView.
This study identifies CD74⁺ macrophages as key drivers of synovial inflammation in osteoarthritis (OA). The flavonoid luteolin is predicted to inhibit this pathway by blocking Nuclear Factor Kappa‐light‐chain‐enhancer of Activated B cells (NF‐κB) signaling. To enhance delivery, a targeted nanoplatform (MDSPL) is developed.
Rui Peng, Bo Yu, Lei Zhang, Zhaowen Xue, Lutian Yao, Qingjun Yang, Zitao Liu, Sizhi Wu, Yongquan Huang, Xiaofei Zheng, Huiying Guo, Songwei Huan, Tao Jiang, Huajun Wang, Yulong Wei, Tao Gui   +15 more
wiley   +1 more source

Elucidating the Binding Mechanism between Bovine Serum Albumin and Tio2 Nanoparticles with Diverse Properties: Insights from Spectroscopic Methods and Molecular Docking Simulation

, 2023
Tingting Zhang, Haoming Chen, Chunhu Tan, Li Luo, Chang Liu, Weihua Li, Changqing Yan, Jiansheng Li, Rui Lü   +8 more
openalex   +1 more source