Results 181 to 190 of about 452,634 (352)

Cytotoxic Potential of Alternaria tenuissima AUMC14342 Mycoendophyte Extract: A Study Combined with LC-MS/MS Metabolic Profiling and Molecular Docking Simulation. [PDF]

Curr Issues Mol Biol, 2022
Al Mousa AA, Abouelela ME, Abouelela ME, Hassane AMA, Al-Khattaf FS, Hatamleh AA, Alabdulhadi HS, Dahmash ND, Abo-Dahab NF.   +8 more
europepmc   +1 more source

Simulating molecular docking with haptics

, 2015
Intermolecular binding underlies various metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow the study of the binding process.
openaire   +1 more source

Ultrasound‐Triggered Nanocomposite “Lever” Hydrogels with a Full Repair System Accelerates Diabetic Foot Ulcer Repair

Advanced Science, EarlyView.
Ultrasound (US)‐treated nanocomposite ‘lever’ hydrogels reprogrammed wound reactive oxygen species (ROS) levels and promoted wound healing in infected diabetic foot ulcers. Abstract Diabetic foot ulcers (DFUs) are a complex mixture of neuropathy, peripheral arterial disease, and infection, where excessive reactive oxygen species (ROS) exacerbates ...
Yuting Shen, Shaoyue Li, Xiaodong Hou, Jifeng Yu, Yuli Zhu, Chongke Zhao, Zhiyuan Niu, Xin Guan, Bing Xiong, Sirui Wang, Yifei Yang, Xiao Li, Liping Sun, Shengbo Wu, Bin Huang, Huixiong Xu, Haohao Yin   +16 more
wiley   +1 more source

MFBind: a Multi-Fidelity Approach for Evaluating Drug Compounds in Practical Generative Modeling [PDF]

arXiv
Current generative models for drug discovery primarily use molecular docking to evaluate the quality of generated compounds. However, such models are often not useful in practice because even compounds with high docking scores do not consistently show experimental activity. More accurate methods for activity prediction exist, such as molecular dynamics
arxiv  

1P565 Molecular dynamics simulations of association and docking between an inhibitor and an enzyme.(27. Molecular dynamics simulation,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

, 2006
Hiroh Miyagawa, Kunihiro Kitamura
openalex   +2 more sources

A systematic review: Molecular docking simulation of small molecules as anticancer non-small cell lung carcinoma drug candidates. [PDF]

J Adv Pharm Technol Res, 2022
Hidayat S, Ibrahim FM, Suhandi C, Muchtaridi M.   +3 more
europepmc   +1 more source

The INAVA mRNA in Extracellular Vesicles Activates Normal Ovarian Fibroblasts by Phosphorylation–Ubiquitylation Crosstalk of HMGA2

Advanced Science, EarlyView.
Ovarian cancer‐derived extracellular vesicles (EVs) transfer INAVA mRNA to normal ovarian fibroblasts (NOFs). Translated INAVA protein inhibits HMGA2 phosphorylation‐dependent ubiquitylation and proteasomal degradation, promoting NOF activation.
Lingkai Gu, Zhangjin Shen, Shizhen Shen, Conghui Wang, Yuwan Liu, Xinyi Wei, Mengxia Zheng, Jiaxin Gu, Xiaojing Chen, Yi Sun, Junfen Xu, Yan Lu, Weiguo Lu   +12 more
wiley   +1 more source

1P048 Flexible docking multicanonical molecular dynamics simulations between factor Xa and its inhibitors(1. Protein structure and dynamics (I),Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)

, 2006
Narutoshi Kamiya, Yasushige Yonezawa, Haruki Nakamura   +2 more
openalex   +2 more sources

Integrative Ligand-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Simulation Approaches Identified Potential Lead Compounds against Pancreatic Cancer by Targeting FAK1. [PDF]

Pharmaceuticals (Basel), 2023
Molla MHR, Aljahdali MO, Sumon MAA, Asseri AH, Altayb HN, Islam MS, Alsaiari AA, Opo FADM, Jahan N, Ahammad F, Mohammad F.   +10 more
europepmc   +1 more source

Mechanical Load‐Induced Upregulation of Talin2 through Non‐Canonical Deubiquitination of OTUB1 Drives Facet Joint Osteoarthritis Pathogenesis

Advanced Science, EarlyView.
Facet joint osteoarthritis (FJOA), prevalent in the elderly, involves Talin2 upregulation promoting ECM degradation while suppressing synthesis. Mechanical load stabilizes Talin2 via OTUB1‐mediated non‐canonical deubiquitination, driving CCL2 expression that recruits immune cells, exacerbating inflammatory joint degeneration.
Yizhen Huang, Heng Sun, Haojie Chen, Xiangpeng Wang, Junduo Zhao, Yang Jiao, Hongyi Zhou, Haoyu Cai, Jiafeng Dai, Xuan Huang, Weiyun Chen, Jianxiong Shen   +11 more
wiley   +1 more source