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Thermal Behavior and Local Structural Organization in Curcumin Polymorphs' Bulk Phase: A Molecular Dynamics

Artem Shagurin1,2,3, Michael G Kiselev3, Pal Jedlovszky4

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Curcumin (CUR) polymorphism is driven by molecular conformation and packing. Molecular dynamics simulations reveal polymorph-specific thermal behavior and stability, with cooling leading to amorphous states, not recrystallization.

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Area of Science:

  • Solid-state chemistry
  • Computational materials science
  • Molecular dynamics simulations

Background:

  • Curcumin (CUR) is a bioactive compound known for its polymorphism.
  • Distinct crystalline forms of CUR exhibit unique conformational and thermophysical properties.
  • Understanding these properties is crucial for controlling its phase transitions.

Purpose of the Study:

  • To investigate the thermal behavior, local structural organization, and polymorph-specific stability of CUR in the bulk phase using molecular dynamics simulations.
  • To evaluate and refine classical force fields for accurate simulation of CUR.
  • To elucidate the interplay between molecular conformation, packing, and interactions in CUR's polymorphic behavior.

Main Methods:

  • Molecular dynamics (MD) simulations were employed to study bulk CUR.
  • Four classical force fields (OPLS-AA, CGENFF, GAFF2, GROMOS) were evaluated against experimental data.
  • Force fields were refined through targeted reparametrization of dihedral angles using DFT data.
  • Structural observables like local density, pair interactions, hydrogen bonding, and molecular orientation were analyzed.

Main Results:

  • The OPLS-AA force field, after refinement, accurately reproduced experimental melting points and conformational distributions.
  • Conformational transitions, packing rearrangements, and fluctuations were observed to occur cooperatively near polymorph-specific temperatures.
  • Disrupted π-π stacking was identified as an early indicator of lattice changes.
  • Cooling simulations resulted in amorphous CUR states, indicating a lack of recrystallization.

Conclusions:

  • Molecular conformation, packing, and directional interactions critically influence CUR's polymorphic behavior.
  • The study provides a mechanistic understanding of phase transitions in flexible molecular solids like CUR.
  • The refined simulation model offers a foundation for controlling CUR's solid-state properties.