Atomistic simulations of aqueous griseofulvin crystals in the presence of individual and multiple additives

Wusheng Zhu, Francis S. Romanski, Sameer V. Dalvi, Rajesh N. Dave, M. Silvina Tomassone

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


The production and stabilization of crystalline pharmaceutical suspensions, an area of great importance to the pharmaceutical industry, was investigated through exploration of the ability of surfactants and polymers to affect the growth and stability of poorly water soluble pharmaceutical crystals on a molecular scale using molecular dynamics simulations coupled with anti-solvent crystallizations. Griseofulvin, a model poorly soluble drug, was simulated in an aqueous system containing individual non-ionic surfactant Tween 80, polymer HPMC, polymer Pullulan, and anionic surfactant SDS, as well as binary surfactant-polymer mixtures. To evaluate the stability and growth potential of the crystals, the interfacial binding energies between three elementary faces were calculated and compared, based on which HPMC was determined to be the most effective individual additive of those tested. Additionally, the potential synergism of additives was evaluated by the simulation of binary mixtures containing each of the non-ionic additives with the anionic surfactant SDS at different starting configurations. The combination of HPMC with SDS proved to be the most effective and significantly greater than HPMC when used alone. Simulation results were validated by observing both crystal growth rates, as well as final particle sizes of griseofulvin crystals grown using an antisolvent crystallization in the presence of individual and mixtures of additives, suggesting that the simulation approach may be used as a screening tool for selection of additives.

Original languageEnglish (US)
Pages (from-to)218-230
Number of pages13
JournalChemical Engineering Science
StatePublished - May 7 2012

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Industrial and Manufacturing Engineering


  • Agglomeration
  • Crystallization
  • Molecular dynamics
  • Pharmaceuticals
  • Simulation
  • Surfactants


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