G. Rossetti

KIRA6 is an effective and versatile mast cell inhibitor of IgE-mediated activation

This study identifies KIRA6 as a dual inhibitor of LYN and FYN that suppresses IgE-mediated mast cell activation and inflammation.

Depletion of membrane cholesterol modifies structure, dynamic and activation of Nav1.7

This study shows that cholesterol depletion alters Nav1.7 structure and function, affecting its gating and drug response, with implications for pain management.

Physical Chemistry of Drug Permeation through the Cell Membrane with Atomistic Detail

The paper uses molecular dynamics simulations to study drug permeation through cell membranes, finding that the neutral form of chloroquine is the only permeating species.

Impact of Phosphorylation on the Physiological Form of Human alpha-Synuclein in Aqueous Solution

This study uses molecular simulations to investigate how phosphorylation at serine 129 affects the structure of human alpha-synuclein in aqueous solution, finding no significant impact on its conformational ensemble.

An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors

The paper introduces an enhanced sampling method for protein-ligand binding with induced fit, validated on ADPr and MacroD1/MacroD2 complexes, showing accurate free energy predictions and structural changes.

A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics

The paper identifies a blueprint for high affinity SARS-CoV-2 Mpro inhibitors by analyzing protein dynamics and redefining druggability through virtual screening and pharmacophore modeling.

Nintedanib Targets KIT D816V Neoplastic Cells Derived from Induced Pluripotent Stem cells of Systemic Mastocytosis

This study identifies nintedanib as a novel KIT D816V inhibitor effective against patient-derived neoplastic mast cells in systemic mastocytosis.