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Small Molecular Oligopeptides Adorned with Tryptophan Residues as Potent Antitumor Agents: Design, Synthesis, Bioactivity Assay, Computational Prediction, and Experimental Validation.
J Chem Inf Model
January 2025
Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin 150025, China.
Tryptophan participates in important life activities and is involved in various metabolic processes. The indole and aromatic binuclear ring structure in tryptophan can engage in diverse interactions, including π-π, π-alkyl, hydrogen bonding, cation-π, and CH-π interactions with other side chains and protein targets. These interactions offer extensive opportunities for drug development.
View Article and Find Full Text PDFA molecularly distinct cell type in the midbrain regulates intermale aggression behaviors in mice.
Theranostics
January 2025
Department of Pathophysiology, School of Basic Medicine, Tongji Medical College, Huazhong University of Science and Technology, Wuhan 430030, China.
: The periaqueductal gray (PAG) is a central hub for the regulation of aggression, whereas the circuitry and molecular mechanisms underlying this regulation remain uncharacterized. In this study, we investigate the role of a distinct cell type, -expressing (Tac2) neurons, located in the dorsomedial PAG (dmPAG) and their modulation of aggressive behavior in mice. : We combined activity mapping, Ca recording, chemogenetic and pharmacological manipulation, and a viral-based translating ribosome affinity purification (TRAP) profiling using a mouse resident-intruder model.
View Article and Find Full Text PDFAng-(1-7) and ET-1 Interplay Through Mas and ET Receptor Interaction Defines a Novel Vasoprotective Mechanism.
Hypertension
February 2025
Research Institute of McGill University Health Centre, Montreal, Quebec, Canada (A.C.M., L.L.C., Y.N., S.A.L., R.M.T.).
Article Synopsis
- The study investigates the interaction between Ang-(1-7) and the ET-1 system in the context of pulmonary hypertension, suggesting that Ang-(1-7) opposes harmful effects of ET-1.
- Research methods include various models (in vivo in mice, ex vivo in isolated arteries, and in vitro in human cells) that demonstrate Ang-(1-7) treatment reduces pulmonary vascular damage and promotes vasodilation.
- Findings reveal a complex signaling network involving MasR and ETR that protects against vascular injury, highlighting the potential for enhancing this pathway to improve vascular health.
Augmenting Human Expertise in Weighted Ensemble Simulations through Deep Learning-Based Information Bottleneck.
J Chem Theory Comput
December 2024
Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742, United States.
The weighted ensemble (WE) method stands out as a widely used segment-based sampling technique renowned for its rigorous treatment of kinetics. The WE framework typically involves initially mapping the configuration space onto a low-dimensional collective variable (CV) space and then partitioning it into bins. The efficacy of WE simulations heavily depends on the selection of CVs and binning schemes.
View Article and Find Full Text PDFStructural insight into recognition of Clostridioides difficile toxin A by novel neutralizing nanobodies targeting QTIN-like motifs within its receptor-binding domain.
Int J Biol Macromol
December 2024
Gamaleya Research Center for Epidemiology and Microbiology, Russian Ministry of Public Health, Moscow 123098, Russia. Electronic address:
Clostridioides difficile causes a large proportion of nosocomial colon infections by producing toxins TcdA and TcdB as key virulence factors. TcdA and TcdB have analogous domain structures with a receptor-binding domain containing C-terminal combined repetitive oligopeptides (CROPs), an attractive target for the development of therapeutic antibodies. Here, we identify and characterize two potent neutralizing single-domain camelid anti-CROPsA antibodies, C4.
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