Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation study

TL;DR

This study uses molecular dynamics simulations to analyze how the microscopic structure of curcumin solutions changes with varying water-DMSO solvent composition, focusing on clustering and solvent interactions.

Contribution

It provides detailed simulation-based insights into the microscopic behavior of curcumin in water-DMSO mixtures, including cluster disaggregation and solvent distribution patterns.

Findings

Curcumin clusters disaggregate as DMSO content increases.

Distribution of water and DMSO around curcumin molecules varies with solvent composition.

Simulation results align qualitatively with experimental observations.

Abstract

We explore some aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent of variable composition. Molecular dynamics computer simulations at isobaric-isothermal conditions are used for this purpose. The model consists of the OPLS-UA type model for the enol conformer of curcumin (J. Mol. Liq., 223, 707, 2016), the OPLS model for the dimethylsulfoxide (DMSO) and the SPC/E water model. Radial distributions for the centers of mass of curcumin molecules are evaluated and the corresponding running coordination numbers are analyzed. The disaggregation of curcumin clusters upon increasing the DMSO content in water-DMSO solvent is elucidated. Changes of the distribution of water and DMSO species around curcumin molecules are investigated. A qualitative comparison of our findings with the results of other authors is performed. A possibility to relate predictions of the model with the experimental observations in terms of the so-called critical wateraggregation percentage is discussed.