Traditional Chinese medicine compound is a complex molecular system. Different components between drugs may also form various complexes due to complex physical and chemical changes during the preparation process, resulting in multi-target enzymes and multiple targets for traditional Chinese medicine and compound. The characteristics of multiple links. With the advent of the information age, computer-aided drug design has been widely used in drug design research. Therefore, it is possible to transplant computer-aided drug design into the research field of traditional Chinese medicine compound, and to study the compatibility law and mechanism of Chinese medicine into a virtual The world may open up a new space for exploring the modern scientific basis for the prevention and treatment of diseases by Chinese medicine.
Open up virtual space for drug design
Computer-aided drug design based on the calculation and analysis of molecular physicochemical properties such as molecular polarity, charge, water solubility and partition coefficient, can quickly and easily build, analyze and modify molecular structure on a computer and display it in real time using 3D technology. The three-dimensional structure, calculation of molecular energy and stereochemical properties and physicochemical properties, derivation of various low-energy conformations, conformational analysis and enzyme model, quantitative design of drug molecules, and optimization of candidate structures using system software, From this, the active conformation is inferred and new drug molecules are designed. The computer system reconstructs the lead compound according to the principle of soft medicine, obtains the candidate compound, analyzes the physical and chemical parameters of the molecule through the system software, establishes the screening basis, and obtains safe and effective drug molecules.
It is expected to clarify the mechanism of action of traditional Chinese medicine compound
The traditional Chinese medicine compound is a combination of multi-flavored Chinese medicines, which together play a role that cannot be played by each single-flavor medicine. The chemical composition of the traditional Chinese medicine compound is not a simple addition of the chemical components of each single drug. The curative effect is not a simple superposition of the single-flavor drugs. The compound achieves the synergy, restriction or modification of the drug components to achieve the attenuation and synergy. the goal of. To clarify the chemical composition and multi-target effect mechanism of compound compatibility is one of the key links to break through the research and development status of traditional Chinese medicine, and it is also the only way to solve the problem of the integration of Chinese medicine and international medicine development trend. With the development of x-ray diffraction and nuclear magnetic resonance technology, more and more three-dimensional structures of biomacromolecules have been determined, making computer-aided drug design based on receptor structure more practical, and molecular docking methods can be described as heavy The weight of the middle. Molecular docking is an important method for finding lead compounds based on the three-dimensional structure of the acceptor macromolecule. It is the process of mutual recognition between two or more molecules through geometric matching and energy matching. It is also a computer-aided drug molecule design. As one of the important methods, this provides new ideas and new methods for Chinese medicine research.
In the body, the drug molecules are close to the receptor, and after the necessary parts are combined and interacted with each other, a stable conformation can be obtained through proper conformation adjustment, which is an important process for the drug to produce a pharmacodynamic reaction. The various surface properties of biological macromolecules and small drug molecules can be calculated by molecular docking. In the docking calculation, the ligand molecule is placed at the active site of the receptor, and then the interaction between the ligand and the acceptor is evaluated in real time according to the principle of geometric complementarity, energy complementarity and chemical environment complementation, and between the two molecules is found. Zui good combination mode. The correct relative position and orientation of the two molecules in the complex are determined by molecular docking. The conformation of the two molecules, especially the change of the substrate conformation in the process of forming the complex, is the basis for determining the mechanism of action of the drug and designing a new drug. Since the active ingredients of traditional Chinese medicine compound are mostly small molecular substances, the molecular docking method of computer-assisted drug design can clarify the mechanism of action of traditional Chinese medicine compound, which may be the link between traditional Chinese medicine and modern science.
Significance in the development of new Chinese medicines
The molecular docking method of computer-aided drug design is used to study the interaction between the chemical constituents of traditional Chinese medicine and the target enzyme. The multi-target mechanism of Chinese medicine is more intuitive and clear, which can make the compound enter the new level of active substance compatibility research from the single-flavor drug group. Although this is only computer simulation technology, it is very theoretical and scientific. Using computer simulation method to explore the mechanism of action of traditional Chinese medicine can not only make up for the defects of animal pharmacological experimental methods, but also reduce the input of manpower and material resources. More importantly, it has established a new concept and advanced research methods in the field of new drug research of traditional Chinese medicine. It is expected that the modernization of Chinese medicine will truly enter a broad and benign development track.
Open up virtual space for drug design
Computer-aided drug design based on the calculation and analysis of molecular physicochemical properties such as molecular polarity, charge, water solubility and partition coefficient, can quickly and easily build, analyze and modify molecular structure on a computer and display it in real time using 3D technology. The three-dimensional structure, calculation of molecular energy and stereochemical properties and physicochemical properties, derivation of various low-energy conformations, conformational analysis and enzyme model, quantitative design of drug molecules, and optimization of candidate structures using system software, From this, the active conformation is inferred and new drug molecules are designed. The computer system reconstructs the lead compound according to the principle of soft medicine, obtains the candidate compound, analyzes the physical and chemical parameters of the molecule through the system software, establishes the screening basis, and obtains safe and effective drug molecules.
It is expected to clarify the mechanism of action of traditional Chinese medicine compound
The traditional Chinese medicine compound is a combination of multi-flavored Chinese medicines, which together play a role that cannot be played by each single-flavor medicine. The chemical composition of the traditional Chinese medicine compound is not a simple addition of the chemical components of each single drug. The curative effect is not a simple superposition of the single-flavor drugs. The compound achieves the synergy, restriction or modification of the drug components to achieve the attenuation and synergy. the goal of. To clarify the chemical composition and multi-target effect mechanism of compound compatibility is one of the key links to break through the research and development status of traditional Chinese medicine, and it is also the only way to solve the problem of the integration of Chinese medicine and international medicine development trend. With the development of x-ray diffraction and nuclear magnetic resonance technology, more and more three-dimensional structures of biomacromolecules have been determined, making computer-aided drug design based on receptor structure more practical, and molecular docking methods can be described as heavy The weight of the middle. Molecular docking is an important method for finding lead compounds based on the three-dimensional structure of the acceptor macromolecule. It is the process of mutual recognition between two or more molecules through geometric matching and energy matching. It is also a computer-aided drug molecule design. As one of the important methods, this provides new ideas and new methods for Chinese medicine research.
In the body, the drug molecules are close to the receptor, and after the necessary parts are combined and interacted with each other, a stable conformation can be obtained through proper conformation adjustment, which is an important process for the drug to produce a pharmacodynamic reaction. The various surface properties of biological macromolecules and small drug molecules can be calculated by molecular docking. In the docking calculation, the ligand molecule is placed at the active site of the receptor, and then the interaction between the ligand and the acceptor is evaluated in real time according to the principle of geometric complementarity, energy complementarity and chemical environment complementation, and between the two molecules is found. Zui good combination mode. The correct relative position and orientation of the two molecules in the complex are determined by molecular docking. The conformation of the two molecules, especially the change of the substrate conformation in the process of forming the complex, is the basis for determining the mechanism of action of the drug and designing a new drug. Since the active ingredients of traditional Chinese medicine compound are mostly small molecular substances, the molecular docking method of computer-assisted drug design can clarify the mechanism of action of traditional Chinese medicine compound, which may be the link between traditional Chinese medicine and modern science.
Significance in the development of new Chinese medicines
The molecular docking method of computer-aided drug design is used to study the interaction between the chemical constituents of traditional Chinese medicine and the target enzyme. The multi-target mechanism of Chinese medicine is more intuitive and clear, which can make the compound enter the new level of active substance compatibility research from the single-flavor drug group. Although this is only computer simulation technology, it is very theoretical and scientific. Using computer simulation method to explore the mechanism of action of traditional Chinese medicine can not only make up for the defects of animal pharmacological experimental methods, but also reduce the input of manpower and material resources. More importantly, it has established a new concept and advanced research methods in the field of new drug research of traditional Chinese medicine. It is expected that the modernization of Chinese medicine will truly enter a broad and benign development track.
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