Browsing by Autor "Marcela Mercado‐Montoya"

Now showing 1 - 2 of 2

CFD Simulation and Validation of Flow in Small Arteries to Enable Further Drug Delivery Studies
(Universidad de Antioquia, 2019) Marcela Mercado‐Montoya; Juan C. Cruz; Alher Mauricio Hernández
Treatments based on nanocarriers such as nanoparticles have emerged as alternatives to overcome common limitations and side effects caused by traditional treatments against cancer and neurological diseases. The main attribute of nanoparticles stems from the fact that they can transport pharmacological agents in a guided manner. This allows drugs to selectively target diseased rather than healthy tissues. This work was aimed at modeling and simulating fluid flow inside small arteries and experimentally validating the model through quantitative measurements of pressure and flow rates. The validity of the model was evaluated in the light of different indexes of percentage agreement between simulated and measured values. The model was previously verified via mesh convergence analysis and qualitative observations of velocity profile. Our findings provide a robust basis for studying nanoparticle transport in arteries as the developed platform enables their releasing and remote manipulation both in silico and in vitro.
Molecular dynamics simulations of Alzheimer's BACE1 and BACE2 transmembrane domains in neurons: Impact of cholesterol
(Universidad de Antioquia, 2020) Juan C. Cruz; Marcela Mercado‐Montoya; C. Ostos; Alher Mauricio Hernández
Molecular dynamic (MD) simulation is an approach frequently employed in computational biology for exhaustive sampling of the protein-ligand conformational space. Hence, it is useful for structural analysis and the study of molecular interactions. In this study, we report on a MD simulation protocol to understand the dynamics of β-secretase 1 (BACE1) and 2 (BACE2), widely known to play a critical role in the etiology of Alzheimer’s disease, by a structure change evaluation of their transmembrane domains while inserted in a simulated neural membrane system. We considered two different levels in membrane cholesterol content. Because there is no evidence supporting the capacity of BACE1 and BACE2 to exist as a dimer, single and double (BACE1/BACE1, BACE2/BACE2, BACE1/BACE2) systems, either in parallel or antiparallel orientation, were prepared for each run. Analysis of tridimensional structure of BACE1 and BACE2, after 10ns of MD simulation, revealed a correlation between higher cholesterol levels and both peptide refolding and changes in the secondary structure of both transmembrane domains in single and double systems. Interestingly, our results also indicate a potential interaction in the double system BACE2/BACE2, particularly when the domains had an antiparallel orientation.