Molecular Dynamics Simulations as a Tool to Understand Drug Solubilization in Pharmaceutical Systems

• This chapter aims to explore the use of molecular dynamics (MD) simulations to investigate the solubilization of drugs by various surfactants and excipients. Examples from the literature are presented to demonstrate that MD simulations provide valuable insights into the solubilization mechanisms, and several metrics for predicting drug solubility in complex formulations are also presented and discussed. We also indicate the potential that is to be found in this area by the combination of MD simulations with machine learning methods.

Ämnesord

MEDICIN OCH HÄLSOVETENSKAP  -- Medicinska och farmaceutiska grundvetenskaper -- Farmaceutiska vetenskaper (hsv//swe)

MEDICAL AND HEALTH SCIENCES  -- Basic Medicine -- Pharmaceutical Sciences (hsv//eng)

Nyckelord

Aggregation

Analysis metrics

Drug solubilization

Coarse-graining

Excipients

Lipids

Molecular dynamics simulations

Polymers

Solubility

Surfactants

Publikations- och innehållstyp

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