Molecular dynamics simulation and validation of spiramycin extraction using the thermosensitive polymer NPE-108/water aqueous two-phase system
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Xiaotong Zheng1, Ting Zheng1, Wen Wang2
1State Key Laboratory of Bioreactor Engineering, Department of Bioengineering, East China University of Science and Technology, Shanghai, China.
Abstract:
Spiramycin is a 16-membered macrolide antibiotic widely used in the medical field. Industrial extraction of antibiotics from fermentation broth using organic solvents raises various environmental and health concerns. In this study, a thermosensitive polymer, NPE-108, was used to construct an aqueous two-phase system (ATPS) for the extraction of spiramycin. We used Gromacs software to develop a molecular dynamics simulation model to reveal the distribution mechanism of spiramycin molecules in the NPE-108/water ATPS from a microscopic perspective. Additionally, we examined the effects of volume ratio, temperature, and pH on extraction through experimentation. Under the optimal conditions for forward extraction, the distribution coefficient and extraction efficiency were 25.3 and 89.9%, respectively. Under the optimal conditions for back extraction, the distribution coefficient and extraction efficiency were 6.8 and 81.5%, respectively. Optimization of crystallization conditions resulted in a crystal yield of 88.1% and a purity of 98.4%. The content of both spiramycin components and impurities in the crystalline sample met the requirements of the European Pharmacopeia. The results of this study provided insights into molecular interactions and the extraction process, offering a more environmentally friendly and economically viable alternative for industrial spiramycin production.
Insights
This study introduces an eco-friendly aqueous two-phase system (ATPS) using NPE-108 polymer for spiramycin extraction. It achieves high efficiency, offering a greener alternative for antibiotic production.
Area of Science:
- Biotechnology
- Chemical Engineering
- Pharmacology
Background:
- Spiramycin, a macrolide antibiotic, faces environmental and health challenges during industrial extraction using organic solvents.
- Developing sustainable and efficient extraction methods is crucial for pharmaceutical production.
Purpose of the Study:
- To develop and optimize an aqueous two-phase system (ATPS) for spiramycin extraction using a thermosensitive polymer (NPE-108).
- To investigate the molecular distribution mechanism of spiramycin within the NPE-108/water ATPS.
- To provide a greener and more economical alternative for industrial spiramycin production.
Main Methods:
- Construction of an aqueous two-phase system (ATPS) using NPE-108 polymer.
- Molecular dynamics simulations using Gromacs software to analyze spiramycin distribution.
- Experimental optimization of extraction parameters: volume ratio, temperature, and pH.
- Crystallization of spiramycin and purity analysis.
Main Results:
- Optimal forward extraction achieved a distribution coefficient of 25.3 and 89.9% efficiency.
- Optimal back extraction yielded a distribution coefficient of 6.8 and 81.5% efficiency.
- Optimized crystallization resulted in 88.1% yield and 98.4% purity, meeting European Pharmacopeia standards.
Conclusions:
- The NPE-108/water ATPS provides an effective and environmentally friendly method for spiramycin extraction.
- Molecular dynamics simulations offer insights into the microscopic distribution mechanisms.
- This approach presents a viable, sustainable alternative for industrial spiramycin manufacturing.
