The role of amphipathic and cationic helical peptides in Parkinson's disease DOI Creative Commons
Carlos Pintado‐Grima, Salvador Ventura

Protein Science, Год журнала: 2024, Номер 34(1)

Опубликована: Дек. 25, 2024

Abstract Peptides are attracting a growing interest for therapeutic applications in biomedicine. In Parkinson's disease (PD), different human endogenous peptides have been associated with beneficial effects, including protein aggregation inhibition, reduced inflammation, or the protection of dopaminergic neurons. Such effects seem to be connected spatial arrangement peptide side chains, and many these molecules share common conformational traits, displaying distinctive amphipathic cationic helical structure, which is believed crucial their activities. This review delves into relationship between structural properties current evidence connecting biogenic amelioration PD symptoms. We discuss implications disease, mechanisms action, state validation, potential.

Язык: Английский

Structural Bioinformatics: exciting times in a rapidly evolving field DOI Creative Commons
Cláudio M. Soares, Diana Lousa

FEBS Open Bio, Год журнала: 2025, Номер 15(2), С. 200 - 201

Опубликована: Фев. 1, 2025

Structural Bioinformatics is a multidisciplinary field at the intersection of chemistry, physics, biology, and computer science. Its methods approaches have been crucial in advancing scientific knowledge breaking new ground. By extracting valuable insights from experimental data, generating predictions that accelerate research reduce costs, offering novel testable hypotheses, plays pivotal role modern The undergoing transformative advancements, driven by developments areas such as Artificial Intelligence. This special issue FEBS Open Bio features five mini‐review articles leading experts, providing an overview some most recent advancements Bioinformatics.

Язык: Английский

Процитировано

0
ReaxFF-Guided Optimization of VIRIP-Based HIV-1 Entry Inhibitors DOI Creative Commons
Fabian Zech, Christoph Jung, Armando Rodríguez

и другие.

The Journal of Physical Chemistry B, Год журнала: 2025, Номер unknown

Опубликована: Апрель 3, 2025

Peptides hold great promise for safe and effective treatment of viral infections. However, their use is often constrained by limited efficacy high production costs, especially long or complex peptide chains. Here, we used ReaxFF molecular dynamics (MD) simulations to optimize the size activity VIRIP (Virus Inhibitory Peptide), a naturally occurring 20-residue fragment α1-antitrypsin that binds HIV-1 GP41 fusion (FP), thereby blocking entry into host cells. Specifically, NMR structure between an optimized derivative (VIR-165) gp41 FP ReaxFF-guided in silico analysis, evaluating contribution each amino acid interaction inhibitor with its target. This approach allowed us reduce from 20 10 acids (2.28-1.11 kDa). infection assays showed size-optimized (soVIRIP) retains broad-spectrum anti-HIV-1 capability nontoxic vertebrate zebrafish model. Compared original VIRIP, soVIRIP displayed more than 100-fold higher antiviral (IC50 ∼120 nM). Thus, it potent dimeric (VIR-576) was proven phase I/II clinical trial. Our results show ReaxFF-based MD represent suitable optimization therapeutic peptides.

Язык: Английский

Процитировано

0
The role of amphipathic and cationic helical peptides in Parkinson's disease DOI Creative Commons
Carlos Pintado‐Grima, Salvador Ventura

Protein Science, Год журнала: 2024, Номер 34(1)

Опубликована: Дек. 25, 2024

Abstract Peptides are attracting a growing interest for therapeutic applications in biomedicine. In Parkinson's disease (PD), different human endogenous peptides have been associated with beneficial effects, including protein aggregation inhibition, reduced inflammation, or the protection of dopaminergic neurons. Such effects seem to be connected spatial arrangement peptide side chains, and many these molecules share common conformational traits, displaying distinctive amphipathic cationic helical structure, which is believed crucial their activities. This review delves into relationship between structural properties current evidence connecting biogenic amelioration PD symptoms. We discuss implications disease, mechanisms action, state validation, potential.

Язык: Английский

Процитировано

0