Results 61 to 70 of about 107,002 (300)

Germacrone derivatives: synthesis, biological activity, molecular docking studies and molecular dynamics simulations

Oncotarget, 2017
Germacrone is one of the major bioactive components in the Curcuma zedoaria oil product, which is extracted from Curcuma zedoaria Roscoe, known as zedoary. The present study designed some novel germacrone derivatives based on combination principles, synthesized these compounds, and investigated their inhibitions on Bel-7402, HepG2, A549 and HeLa cells.
Wu, Jie, Feng, Yu, Han, Chao, Huang, Wu, Shen, Zhibin, Yang, Mengdie, Chen, Weiqiang, Ye, Lianbao   +7 more
openaire   +3 more sources

CABS-flex 2.0: a web server for fast simulations of flexibility of protein structures

, 2018
Classical simulations of protein flexibility remain computationally expensive, especially for large proteins. A few years ago, we developed a fast method for predicting protein structure fluctuations that uses a single protein model as the input.
Ciemny, Maciej Pawel, Gierut, Aleksandra Maria, Kmiecik, Sebastian, Kolinski, Andrzej, Kurcinski, Mateusz, Kuriata, Aleksander, Oleniecki, Tymoteusz   +6 more
core   +1 more source

Mapping the Cerebral Organoid Landscape: A Systematic Review of Preclinical 3D Models in Neuroscience

Advanced Healthcare Materials, EarlyView.
Cerebral organoids are transforming brain research, yet the field remains fragmented. This comprehensive systematic review maps 738 studies published between 2014 and 2024 to uncover trends, gaps, and opportunities across neuroscience. Introducing OrganoidMap—an interactive, open‐access platform to explore and compare models—this work enables ...
Anna Wolfram, Vanessa Arnold, Maik Wolfram‐Schauerte, Anastassiya Moskalchuk, Caroline Trust, Marie Vontz, Mona Scheurenbrand, Vijayasarathy Sampath‐Kumar, Sogand Ahari, Carlos Romero‐Nieto, Lisa Sevenich   +10 more
wiley   +1 more source

Phenolic-protein interactions: insight from in-silico analyses – a review

Food Production, Processing and Nutrition, 2023
Phenolic compounds are ubiquitous plant secondary metabolites that possess various biological activities and are known to interact with proteins, altering their structure and properties.
Fereidoon Shahidi, Chandrika Sewwandi Dissanayaka   +1 more
doaj   +1 more source

Homology modeling, molecular docking, and molecular dynamics simulations elucidated α-fetoprotein binding modes [PDF]

BMC Bioinformatics, 2013
An important mechanism of endocrine activity is chemicals entering target cells via transport proteins and then interacting with hormone receptors such as the estrogen receptor (ER). α-Fetoprotein (AFP) is a major transport protein in rodent serum that can bind and sequester estrogens, thus preventing entry to the target cell and where they could ...
Shen, Jie, Zhang, Wenqian, Fang, Hong, Perkins, Roger, Tong, Weida, Hong, Huixiao   +5 more
openaire   +2 more sources

Predicted Structures and Dynamics for Agonists and Antagonists Bound to Serotonin 5-HT2B and 5-HT2C Receptors [PDF]

, 2011
Subtype 2 serotonin (5-hydroxytryptamine, 5-HT) receptors are major drug targets for schizophrenia, feeding disorders, perception, depression, migraines, hypertension, anxiety, hallucinogens, and gastrointestinal dysfunctions.' We report here ...
Abrol, Ravinder, Goddard, William A., III, Heo, Jiyoung, Kim, Soo-Kyung, Li, Youyong   +4 more
core   +2 more sources

New‐Era Polymer Thermoelectrics: Material Innovations, Doping Frontiers, Decoupling Strategies, and Unconventional Applications

Advanced Materials, EarlyView.
The field of polymer thermoelectrics is entering a new era, featuring breakthroughs in addressing the conventional performance disparity between p‐type and n‐type polymers, pioneering doping frontiers, and sophisticated decoupling strategies. This review explores innovations in molecular design and superior stabilities, bridging the gap from ...
Suhao Wang
wiley   +1 more source

Computational Discovery of Novel Monkeypox Virus DNA Polymerase Inhibitors from the Zinc20 Database

Current Issues in Molecular Biology
Monkeypox virus (MPXV) is emerging as a global public health concern due to its nature of spread. There are limited treatment options, as the sole drug for treatment is lacking, highlighting the need for new therapeutic options. The use of computer-aided
Ghaith H. Mansour, Belal Alshomali, Adam Mustapha, Diya Hasan, Maissa’ T. Shawagfeh, Laila Alsawalha, Wafaa Husni Odeh, O’la Ahmad Al-Fawares, Lara Al-Smadi, Muna M. Abbas, Mu’ad Al Zuabe, Mohd Effendy Abd Wahid   +11 more
doaj   +1 more source

Study on the Characteristics of Small-Molecule Kinase Inhibitors-Related Drug-Induced Liver Injury

Frontiers in Pharmacology, 2022
Background and Aim: More than half of the small-molecule kinase inhibitors (KIs) induced liver injury clinically. Meanwhile, studies have shown a close relationship between mitochondrial damage and drug-induced liver injury (DILI).
Huiqun Dong, Jia You, Yu Zhao, Danhua Zheng, Yi Zhong, Yi Zhong, Gaozheng Li, Zuquan Weng, Zuquan Weng, Heng Luo, Heng Luo, Heng Luo, Shan Jiang   +12 more
doaj   +1 more source

Chronic Hypoxia Disrupts Spermatogenesis Through ASXL2–EZH2–Mediated Microtubule Destabilization

Advanced Science, EarlyView.
This study reveals the mechanism by which chronic hypoxia impairs spermatogenesis via the ASXL2–EZH2 axis, hindering the transition of spermatids from round to elongated forms. Key findings reveal that under hypoxic conditions, downregulated ASXL2 expression reduces EZH2 binding to the CEP162 promoter, leading to decreased H3K27me3 modification and ...
Jun Yin, Mengjie Zhang, Wenying Liu, Wenlong Shen, Debao Li, Hongming Miao, Fang Deng, Gang Zhang, Yi Tian, Yi Zhang, Zhihu Zhao, Bing Ni   +11 more
wiley   +1 more source