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Substrate distortion in the Michaelis complex of Bacillus 1,3-1,4-beta-glucanase. Insight from first principles molecular dynamics simulations.
The structure and dynamics of the enzyme-substrate complex of Bacillus 1,3-1,4-beta-glucanase, one of the most active glycoside hydrolases, is investigated by means of Car-Parrinello molecularExpand
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Iodine Atoms: A New Molecular Feature for the Design of Potent Transthyretin Fibrillogenesis Inhibitors
The thyroid hormone and retinol transporter protein known as transthyretin (TTR) is in the origin of one of the 20 or so known amyloid diseases. TTR self assembles as a homotetramer leaving a centralExpand
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Kinetic assay for high-throughput screening of in vitro transthyretin amyloid fibrillogenesis inhibitors.
Stabilization of tetrameric transthyretin (TTR) by binding of small ligands is a current strategy aimed at inhibiting amyloid fibrillogenesis in transthyretin-associated pathologies, such as senileExpand
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Isatin derivatives, a novel class of transthyretin fibrillogenesis inhibitors.
The isatin core structure was found to be a novel chemical scaffold in transthyretin (TTR) fibrillogenesis inhibitor design. Among the series of isatin analogues prepared and tested, the nitroExpand
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Hydrolase and glycosynthase activity of endo-1,3-beta-glucanase from the thermophile Pyrococcus furiosus.
Pyrococcus furiosus laminarinase (LamA, PF0076) is an endo-glycosidase that hydrolyzes beta-1,3-glucooligosaccharides, but not beta-1,4-gluco-oligosaccharides. We studied the specificity of LamAExpand
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A new efficient synthesis of 3-(hydroxymethyl)-4H-chromen-4-ones
An efficient and versatile synthesis of variously substituted 3-(hydroxymethyl)-4H-chromen-4-ones is reported. The compounds are prepared by hydroxymethylation of the precursorExpand
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Drug discovery targeted at transthyretin cardiac amyloidosis: rational design, synthesis, and biological activity of new transthyretin amyloid inhibitors
Abstract: We have previously designed and synthesized ligands that stabilize the transthyretin (TTR) tetramer, in order to obtain therapeutically active compounds for familial amyloid polyneuropath...
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Retrospective Mapping of SAR Data for TTR Protein in Chemico‐Biological Space Using Ligand Efficiency Indices as a Guide to Drug Discovery Strategies
We have previously reported the design and synthesis of ligands that stabilize Transthyretin protein (TTR) in order to obtain therapeutically active compounds for Familial Amyloid PolyneuropathyExpand
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Ligand-binding properties of human transthyretin
Transthyretin (TTR) is one of the more than 20 known amyloidogenic proteins. It is thought that the aggregation pathway of TTR into amyloid fibrils occurs by tetramer dissociation, a process whichExpand
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Tuning transthyretin amyloidosis inhibition properties of iododiflunisal by combinatorial engineering of the nonsalicylic ring substitutions.
Two series of iododiflunisal and diflunisal analogues have been obtained by using a two step sequential reaction solution-phase parallel synthesis. The synthesis combined an aqueous Suzuki-MiyauraExpand
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