NeuroWebinar & Seminar
1 appointment per week, on Friday at 2.00 pm
**Hybrid seminar: both in presence (max 25 people in Seminar room) and on webex
Hybrid seminar
Thursday 21/5/2026 h. 2.00 pm
Dr. Hugo Alexandre Louro Filipe
Polytechnic Institute of Guarda – Escola Superior de Saùde
Applications of Docking and Molecular Dynamics (MD) simulations in the study of the blood−brain
barrier
This presentation will explore how Molecular Modeling (MM) techniques, namely, Docking and Molecular Dynamics (MD) simulations, are able to provide a detailed picture of the structure and dynamics of biological systems, whenever possible in a synergistic relationship with experimental data.
Starting from the description of a mechanistic kinetic model for the permeation across a cell monolayer, such as the tight endothelium in the blood−brain barrier (BBB), the first part will be dedicated to the systematic characterization of the interaction of drug-like molecules with lipid membrane models using atomistic and coarse-grained MD simulations.
We will describe molecular features regarding the location, orientation, and dynamics of the polar and non-polar molecular groups in the lipid bilayer, complementing available experimental data. We will also explore the use of MD simulations to describe the interaction of a homologous series of molecules with the efflux transporter P-glycoprotein, abundant in several biological barriers, such as the BBB.
The second part of the presentation will introduce the RePo-SUDOE project dedicated to Drug Repurposing for Effective and Accelerated Drug Development in the SUDOE Space. The synergic application of molecular Docking and MD simulations to identify drug repurposing candidates for several case studies will be described.