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Molecular interaction between MeOH and genistein during soy extraction
Hailiang Zhao1,2, Xue Song2, Yingming Zhang2
1Province Key Laboratory of Cereal Resource Transformation and Utilization, Henan University of Technology Lianhua Street 100 450001 Zhengzhou China.
RSC Advances
|May 11, 2022
Summary
Genistein extraction is enhanced by methanol due to strong hydrogen bonds. More methanol molecules stabilize genistein, improving extraction efficiency, especially under basic conditions.
Area of Science:
- Computational chemistry
- Molecular interactions
- Natural product chemistry
Background:
- Genistein, known for antioxidant properties, requires efficient extraction methods.
- Understanding solvent interactions is key to optimizing genistein extraction.
- Hydrogen bonding significantly influences molecular interactions in liquid systems.
Purpose of the Study:
- To investigate the molecular interactions between genistein and methanol using computational methods.
- To elucidate the role of hydrogen bonding in the genistein-methanol system.
- To provide insights for enhancing genistein extraction efficiency.
Main Methods:
- Density functional theory (DFT) computations at the B3LYP-D3/cc-pVTZ level.
- Analysis of gas-phase and solution complexes (1:1 to 6:1 MeOH:genistein).
- Application of Atoms in Molecules (AIM) theory and energy decomposition analysis (EDA).
Main Results:
- Increased methanol molecules around genistein enhance system stability.
- Strong O-H⋯O hydrogen bonds were identified between methanol and genistein.
- Exchange energy was the dominant attractive force; the system is more stable under basic conditions.
Conclusions:
- Methanol effectively interacts with genistein through hydrogen bonding, stabilizing the complex.
- Computational insights confirm methanol as a suitable solvent for genistein extraction.
- The findings support optimizing extraction conditions, particularly under basic pH.
