| | Molecular Dynamics Simulation of Liposomal Drug Delivery Systems for the Anticancer Drug Doxorubicin
Abstract:
Drug delivery refers to approaches, formulations, technologies, and systems for transporting a pharmaceutical compound in the body as needed to safely achieve its desired therapeutic effect. Chemical therapeutics often suffer from impaired pharmacokinetics or pharmacodynamics leading to the elimination of the drug or severe side effects. A drug delivery system (DDS) is a formulation or a device enabling the introduction of a therapeutic substance in the body and improves its efficacy and safety. An emerging area of research that can offer detailed information of how molecules interact on an atomistic scale is the classical molecular dynamics (MD) simulation. We have used computational modelling and molecular dynamics simulations to understand the role of each component of the liposomal DDS (LDDS) in its structure. Simulations were performed to find salt-induced effects on the LDDS surface structure and the nature of ion-lipid interactions. Also, we have performed MD simulations along with center-of-mass pulling and umbrella sampling, to characterize the interaction and the partitioning of the anticancer drug doxorubicin in our model lipid bilayers.
Speaker:
Seyed Mojtaba Rezaei Sani
Date:
2 August 2018
Time:
10:00
Venue:
Farmaniyeh Building, Classroom D
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