Results 61 to 70 of about 452,634 (352)
Molecular Oncology, EarlyView.Elevated level of cholesterol is positively correlated to prostate cancer development and disease severity. Cholesterol‐lowering drugs, such as statins, are demonstrated to inhibit prostate cancer. VNPP433‐3β interrupts multiple signaling and metabolic pathways, including cholesterol biosynthesis, AR‐mediated transcription of several oncogenes, mRNA 5′
Retheesh S. Thankan +10 more
wiley +1 more source
Design, synthesis and biological evaluation of 1,3-dihydroxyxanthone derivatives: Effective agents against acetylcholinesterase [PDF]
, 2017 The present work concerns the rational design and development of new inhibitors of acetylcholinesterase (AChE) based on the privileged xanthone scaffold.
Accordino, Sebastian Roberto +5 more
core +1 more source
FEBS Open Bio, EarlyView.We obtained potential bacterial laccase‐like multicopper oxidase (LMCO) sequences through metagenomic sequencing. All sequences exhibited significant differences from known LMCOs in databases. To select the most promising candidates, we performed structure prediction and molecular docking using alphafold2, metal3d and rosetta.
Ting Cui +5 more
wiley +1 more source
PLoS ONE, 2014 The AKT signaling pathway has been identified as an important target for cancer therapy. Among small-molecule inhibitors of AKT that have shown tremendous potential in inhibiting cancer, MK-2206 is a highly potent, selective and orally active allosteric ...
Mohd Rehan +4 more
doaj +1 more source
Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking? [PDF]
arXiv, 2023 Molecular docking, given a ligand molecule and a ligand binding site (called ``pocket'') on a protein, predicting the binding mode of the protein-ligand complex, is a widely used technique in drug design. Many deep learning models have been developed for molecular docking, while most existing deep learning models perform docking on the whole protein ...
arxiv
SUR1 Receptor Interaction with Hesperidin and Linarin Predicts Possible Mechanisms of Action of Valeriana officinalis in Parkinson. [PDF]
, 2016 Parkinson's disease (PD) is one of the most common neurodegenerative disorders. A theoretical approach of our previous experiments reporting the cytoprotective effects of the Valeriana officinalis compounds extract for PD is suggested.
Andrade, Bruno +7 more
core +3 more sources
An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation [PDF]
Journal of Molecular Modeling, 2018 Paracetamol is a relatively safe analgesia/antipyretic drug without the risks of addiction, dependence, tolerance, and withdrawal when used alone. However, when administrated in an opioid/paracetamol combination product, which often contains a large quantity of paracetamol, it can be potentially dangerous due to the risk of hepatotoxicity.
Zhiwei Feng +6 more
openaire +3 more sources
Advanced Engineering Materials, EarlyView.Molecular dynamics simulations are advancing the study of ribonucleic acid (RNA) and RNA‐conjugated molecules. These developments include improvements in force fields, long‐timescale dynamics, and coarse‐grained models, addressing limitations and refining methods.
Kanchan Yadav, Iksoo Jang, Jong Bum Lee
wiley +1 more source
BiologyBackground: JianPiYiFei (JPYF) II granules are a Chinese medicine for the treatment of chronic obstructive pulmonary disease (COPD). However, the main components and underlying mechanisms of JPYF II granules are not well understood.
Liyuan Pang +7 more
doaj +1 more source
On the Integration of Pharmacophore Model and Molecular Docking Method
Journal of Algorithms & Computational Technology, 2011 Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
doaj +1 more source