Results 61 to 70 of about 6,028,998 (307)

Re‐Purposing Sapropterin (Kuvan) for ACTA2‐Related Multisystemic Smooth Muscle Dysfunction Syndrome: A Translational Mechanistic and First‐In‐Human Therapeutic Report

Annals of Clinical and Translational Neurology, EarlyView.
ABSTRACT Multisystemic smooth muscle dysfunction syndrome (MSMDS) is an ultra‐rare, ACTA2‐related disorder characterized by severe cerebrovascular disease, aortic aneurysms, and smooth muscle dysfunction. Using molecular dynamics simulations and in silico drug screening, we identified that sapropterin dihydrochloride (Kuvan) is a candidate capable of ...
Moran Hausman‐Kedem, Noa Bielopolski, Vijai Krishnan, Shane Wald‐Altman, Shelly I Shrian, Omer Bar‐Yosef, Livia Kapusta, Claire Shamber, Patricia L. Musolino, Miguel Weil   +9 more
wiley   +1 more source

Molecular Docking and Dynamic Simulation of UDP-N-Acetylenolpyruvoylglucosamine Reductase (MurB) Obtained from Mycobacterium Tuberculosis Using in Silico Approach [PDF]

, 2020
The UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) catalyze the final steps of the UDP-N-acetylmuramic acid (UDPMurNAc) formation in the peptidoglycan biosynthesis pathway. The absence of this pathway in mammal made it an attractive target for drug
Mohammed Mustapha, Mohammed, Mustafa, Alhaji Isa   +1 more
core   +1 more source

PASTA‐ELN: Simplifying Research Data Management for Experimental Materials Science

Advanced Engineering Materials, EarlyView.
Research data management faces ongoing hurdles as many ELNs remain complex and restrictive. PASTA‐ELN offers an open‐source, cross‐platform solution that prioritizes simplicity, offline access, and user control. Its in tuitive folder structure, modular Python add‐ons, and open formats enable seamless documentation, FAIR data practices, and easy ...
S. Brinckmann, G. Winkens, R. Schwaiger
wiley   +1 more source

A New Contact Dynamics Model Tool for Hardware-In-The-Loop Docking Simulation [PDF]

, 2012
One of the goals of performing a hardware-in-the-loop (HIL) simulation at the European Proximity Operation simulator (EPOS 2.0) is to simulate on-orbit docking for verification and validation of the docking phase.
Boge, Toralf, Lampariello, Roberto, Zebenay, Melak, Choukroun, Daniel   +3 more
core  

Study of the binding mechanism of aptamer to palytoxin by docking and molecular simulation [PDF]

Scientific Reports, 2019
AbstractThis paper provides a feasible model for molecular structure analysis and interaction mechanism of aptamer and micromolecule. In this study, modeling and dynamic simulation of ssDNA aptamer (P-18S2) and target (Palytoxin, PTX) were performed separately.
Bo Hu, Rong Zhou, Zhengang Li, Shengqun Ouyang, Zhen Li, Wei Hu, Lianghua Wang, Binghua Jiao   +7 more
openaire   +2 more sources

Photo‐Switchable Molecular Module Programming PET Biodegradation in Aquatic Environments

Advanced Functional Materials, EarlyView.
We address the plastic durability paradox by integrating an itaconic acid–derived pyrrolidone module into polymer backbones. Sunlight in water triggers Norrish Type I ring‐opening and hydrophilization, enabling rapid biodegradation into nontoxic minerals.
Mohammad Asif Ali, Jixin Zheng, Satoshi Wakai, Jie Liu, Hidetaka Nomaki, Misato Tsukatani, Noriyuki Isobe, Jingcheng Sang, Yuriko Aoki, Hideo Okamura, Daisuke Sasaki, Chiaki Ogino, Yuzo Yamazaki, Takashi Nishikaze, Kenji Takada, Maiko K. Okajima, Tatsuo Kaneko   +16 more
wiley   +1 more source

Simultaneous clustering analysis with molecular docking in network pharmacology for type 2 antidiabetic compounds [PDF]

, 2017
The database of drug compounds and human proteins plays a very important role in identifying the protein target and the compound in drug discovery. Recently, a network pharmacology approach was established by updating the research paradigm from the ...
Afendi, Farit Mochamad, Farit Mochamad Afendi, I Made Sumertajaya, Sumertajaya, I Made, Nur Azizah Komara Rifai, Rifai, Nur Azizah Komara   +5 more
core   +1 more source

The Potential role of Procyanidin as a Therapeutic Agent against SARS-CoV-2: A Text Mining, Molecular Docking and Molecular Dynamics Simulation Approach [PDF]

, 2020
A novel coronavirus (SARS-CoV-2) has caused a major outbreak in human all over the world. There are several proteins interplay during the entry and replication of this virus in human.
Balu, Bhasuran, Jeyakumar, Natarajan, Nikhil, Maroli, Ponmalai, Kolandaivel   +3 more
core   +1 more source

Network pharmacology and bioinformatics approach to unravel the mechanism of Xiao-chai-hu-tang herbal formula in tinnitus treatment

Heliyon
Background: Tinnitus treatment remains a global challenge, and current therapeutic approaches are still controversial. This study aims to elucidate the potential mechanisms of Xiao-Chai-Hu-Tang (XCHT) in treating tinnitus through the analysis of network ...
Shihan Liu, Xintong Zhou, Lingli Zhang, Wenlong Luo   +3 more
doaj   +1 more source

Lignin Mimicking Protein Methylation Augments the Efficacy of FOLFOX Chemotherapy by Anchoring Thymidylate Synthase

Advanced Materials, EarlyView.
Lignin‐mimicking protein methylation can enhance the efficacy and mitigate the toxicity of the classic FOLFOX chemotherapy regimen. ABSTRACT FOLFOX has served as the standard chemotherapy regimen for advanced stages, specifically in the treatment of pancreatic, colorectal, and bladder cancers.
Shiyao Song, Yan‐Lai Tang, Xiaoting Liu, Jiayi Zheng, Chong Wu, Tang Li, Junhong Ye, Dianmin Xia, Yong Mei, Jingxuan Ma, Libin Huang, Xuequn Luo, Liheng Chen, Yanlin Qin, Weiling He   +14 more
wiley   +1 more source