Carlos J. V. Simões

TL;DR: Results clearly show that, in comparison with WT, L55P‐TTR does present a much higher probability of forming transient conformations compatible with aggregation and amyloid formation.

TL;DR: In this paper, the authors evaluated the influence of different electrostatic schemes on the results of molecular dynamics simulations and concluded that PME and RF schemes perform better in maintaining the structure close to the native one for the β-sheet peptide beta3, in which long range contacts are mostly responsible for the definition of the native structure.

TL;DR: This study presents a benchmark of four protein- and ligand-based virtual screening (VS) methods for identifying novel TTR stabilizer molecules and predicts that the top-scoring molecules possess distinctive features from the known TTR binders, holding better solubility, fraction of halogen atoms, and binding affinity profiles.

TL;DR: The design and synthesis of a novel bis-furan scaffold tailored for high efficiency at inhibiting transthyretin amyloid formation is reported, and results show that the discovered compounds are more efficient inhibitors of amyloids formation than tafamidis, a drug currently used in the treatment of familialAmyloid polyneuropathy (FAP).

TL;DR: In this paper, the synthesis and antimicrobial activity of new spiro-β-lactams was reported based on the structural modulation of two previously identified lead spiropenicillanates with dual activity against HIV and Plasmodium.