Targeting metalloenzymes for therapeutic intervention

AY Chen, RN Adamek, BL Dick, CV Credille… - Chemical …, 2018 - ACS Publications
Metalloenzymes are central to a wide range of essential biological activities, including
nucleic acid modification, protein degradation, and many others. The role of metalloenzymes …

Metal ion modeling using classical mechanics

P Li, KM Merz Jr - Chemical reviews, 2017 - ACS Publications
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

[HTML][HTML] Discovery of small molecules that activate RNA methylation through cooperative binding to the METTL3-14-WTAP complex active site

S Selberg, D Blokhina, M Aatonen, P Koivisto… - Cell reports, 2019 - cell.com
Chemical modifications of RNA provide an additional, epitranscriptomic, level of control over
cellular functions. N-6-methylated adenosines (m6As) are found in several types of RNA …

Molecular dynamics simulations of the interactions between glial cell line-derived neurotrophic factor family receptor GFRα1 and small-molecule ligands

L Ivanova, J Tammiku-Taul, AT García-Sosa… - ACS …, 2018 - ACS Publications
The glial cell line-derived neurotrophic factor (GDNF) family ligands (GFLs) support the
survival and functioning of various neuronal populations. Thus, they could be attractive …

[图书][B] Chemical warfare agents: chemistry, pharmacology, toxicology, and therapeutics

BJ Lukey, JA Romano Jr, JA Romano, H Salem… - 2007 - taylorfrancis.com
The first edition of this book, Chemical Warfare Agents: Toxicity at Low Levels, was
published just prior to the terrorist attacks of September 11th, 2001. Reflecting a greater …

One-pot synthesis of indoles and aniline derivatives from nitroarenes under hydrogenation condition with supported gold nanoparticles

Y Yamane, X Liu, A Hamasaki, T Ishida, M Haruta… - Organic …, 2009 - ACS Publications
One-pot sequences of hydrogenation/hydroamination to form indoles from (2-nitroaryl)
alkynes and hydrogenation/reductive amination to form aniline derivatives from nitroarenes …

Structures of Clostridium botulinum Neurotoxin Serotype A Light Chain complexed with small-molecule inhibitors highlight active-site flexibility

NR Silvaggi, GE Boldt, MS Hixon, JP Kennedy… - Chemistry & biology, 2007 - cell.com
The potential for the use of Clostridial neurotoxins as bioweapons makes the development
of small-molecule inhibitors of these deadly toxins a top priority. Recently, screening of a …

Identification of a potent botulinum neurotoxin a protease inhibitor using in situ lead identification chemistry

GE Boldt, JP Kennedy, KD Janda - Organic letters, 2006 - ACS Publications
Botulinum neurotoxins (BoNTs), etiological agents of the deadly food poisoning disease
botulism, are the most toxic proteins currently known. By using in situ lead identification …

Benchmarking biomolecular force field‐based Zn2+ for mono‐ and bimetallic ligand binding sites

O Melse, I Antes, VRI Kaila… - Journal of Computational …, 2023 - Wiley Online Library
Zn2+ is one of the most versatile biologically available metal ions, but accurate modeling of
Zn2+‐containing metalloproteins at the biomolecular force field level can be challenging …

An in vitro and in vivo disconnect uncovered through high-throughput identification of botulinum neurotoxin A antagonists

LM Eubanks, MS Hixon, W Jin… - Proceedings of the …, 2007 - National Acad Sciences
Among the agents classified as “Category A” by the US Centers for Disease Control and
Prevention, botulinum neurotoxin (BoNT) is the most toxic protein known, with microgram …