Molecular self-assembly
--a frontier green chemistry without bond breaking and reconnection
The core principle of molecular self-assembly:
1. Like attracts like - driving similar substances to gather and arrange each other, and substances with complementary properties to attract each other.
2. The lowest energy—matter movement and molecular behavior will tend to the most stable state. It is a way for molecular groups to be arranged into advanced structures.
Molecular self-assembly-designability, the CP structure between molecules can significantly improve biological activity:
1. Each molecule has its unique structure and functional properties, and it is difficult to achieve synergy and precise treatment based on free mixing at the formulation level.
2. There are still many molecules with excellent biological activity that have severely limited their absorption and application due to their negative characteristics.
3. The active substances of traditional Chinese medicine are very particular about "the monarch, ministers and assistants", rather than a hodgepodge of the more the better.
Supramolecular structure modification and optimization analysis process model:
1. Computer-aided high-throughput screening for rapid screening of suitable precursors from the Cambridge Crystal Data Center.
2. Use density functional theory to study the supramolecular structure and assembly properties determined by intermolecular forces, and determine which supramolecular type is the formation trend.
3. By analyzing the reaction conditions and difficulty, the supramolecular structure was optimized.
4. Calculation of various properties of supramolecules, including electrical, optical and thermodynamic properties.
5. Calculation of spectral properties such as molecular spectrum and energy spectrum.
6.Through molecular docking technology, the interaction sites between supramolecular raw materials and target proteins are predicted, and the interaction mechanism between molecules is described in depth.