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2,6-Dihydroxy-3-methylpurine, the chemical formula is C6H7N5O2, the molar mass is 181.15 g/mol, and the molecular formula is H6N4O2. It is white or off-white crystalline powdery solid. The solubility in water is 1.8 mg/mL, and it is soluble in organic solvents such as hot water, methanol, ethanol, chloroform, benzene and ethyl acetate. It is a chiral compound with two isomers, L-type and D-type. Their optical rotation forces are: L type (+22.6) and D type (-22.6). It is stable at room temperature, but it is easily affected by light, oxygen, acid and alkali, and may decompose if stored improperly. It is an important metabolite with wide application value. In pharmacology, it can be applied to the treatment of various diseases, such as improving cardiopulmonary function, stimulating the nervous system, etc.; in the food industry, it can be used as an additive for various foods; in cosmetics, it can moisturize It can repair and remove eye bags and dark circles; in the field of agriculture, it can be used as a growth regulator to promote the growth of crops.
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Chemical Formula |
C6H6N4O2 |
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Exact Mass |
166 |
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Molecular Weight |
166 |
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m/z |
166 (100.0%), 167 (6.5%), 167 (1.5%) |
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Elemental Analysis |
C, 43.38; H, 3.64; N, 33.72; O, 19.26 |
2,6-Dihydroxy-3-methylpurine is an important metabolite and one of the main products of caffeine metabolism. It has a wide range of application values, and has applications in many fields such as medicine, food, and cosmetics.
Exciting the nervous system: As a metabolite of caffeine, it has a stimulating effect similar to caffeine in the nervous system, which can promote the excitement of the nervous system, improve alertness and attention . Therefore, it is also added to some medicines.
Lower cholesterol: it also has some health benefits. Studies have shown that it can reduce low-density lipoprotein cholesterol (LDL-C) levels, thereby preventing coronary heart disease, stroke and other diseases.
Anti-inflammation and anti-oxidation: it has certain effects on some inflammatory reactions and the oxidation state of the body. Studies have shown that it can reduce inflammation indicators and oxidative stress indicators, and has certain anti-inflammatory and antioxidant effects.
Improve cardiopulmonary function: it also has a certain effect on improving cardiopulmonary function. Studies have shown that it can enhance lung function and exercise tolerance, and thus have a certain therapeutic effect on chronic obstructive pulmonary disease and the like.
Applied to other drugs: it can also be used as a drug component and used in combination with other drugs, such as in combination with granluzole, dopamine and other drugs, which can improve their efficacy.
Food industry application
Soft drinks: it can be used as an additive for soft drinks. Widely used in various types of soft drinks, such as cola, tea drinks, etc. It can make soft drinks have a certain flavor and taste, and can also increase their taste and calories.
Chocolate and candy: it can also be used in chocolate, candy and other foods to increase their aroma and taste. In addition, the shelf life and heat resistance of chocolate and confectionery can be improved, thereby extending their lifespan.
Cold drinks and dairy products: it can also be used in cold drinks and dairy products to provide the aroma and taste required by these foods. It can improve the quality and taste of cold drinks and dairy products, making these foods more palatable.
Anti-aging: it has multiple functions such as anti-oxidation, inhibiting melanin, and anti-inflammation. It is often used as one of the ingredients of anti-aging cosmetics to make the skin younger and healthier.
Remove eye bags and dark circles: it can also be used to remove eye bags and dark circles. It can brighten the skin, remove pigmentation, and has a certain firming effect on the skin, thereby improving the condition of the eye skin.
Moisturizing and repairing: Since it has a certain antioxidant effect, it can also be used as an antioxidant in cosmetics. It can strengthen the skin's resistance to free radicals, prevent skin aging and dryness, and at the same time repair damaged skin cells and promote skin health.
Agricultural application:It can be used as a growth regulator in agriculture. Studies have shown that the application of it can improve the photosynthetic efficiency of plants, reduce leaf evaporation, increase the heat resistance and drought tolerance of plants, etc., thereby improving the yield and quality of crops. In addition, it can also be used to protect fruit tree pollen, adjust fruit color, etc.
1. Stability:
DMHP is white to light yellow crystal at room temperature, easily soluble in water, methanol, ethanol and other polar solvents. Due to the existence of two hydroxyl groups in the DMHP molecule, it is prone to oxidation reaction and degradation under light. In addition, DMHP is also easily decomposed by heat, acid, alkali and other conditions, so it needs to be protected during storage and transportation.
2. Solubility:
DMHP is easily soluble in water and other polar solvents at room temperature, such as methanol, ethanol, acetone, etc., but unstable in organic solvents, such as non-polar solvents such as benzene and n-heptane. In addition, DMHP will undergo degradation reactions under strong acid and strong alkali conditions, resulting in a decrease in its solubility.
3. Chemical reactivity:
DMHP exhibits some typical properties in chemical reactions, such as:
(1) Acid-base properties: DMHP contains two hydroxyl groups, so acid-base reactions can occur. Under alkaline conditions, DMHP loses its protons and takes the form of anions, and forms complexes with metal ions.
(2) Redox properties: DMHP molecules contain multiple nitrogen atoms and two hydroxyl groups, which are easy to participate in redox reactions. For example, DMHP can be oxidized to its corresponding carboxylic acid derivative in the presence of an oxidizing agent. In addition, due to the presence of two hydroxyl groups in DMHP, they can also be reduced by reducing agents to generate corresponding aldehydes and alcohols.
(3) Aromatic ring reactivity: The purine ring in DMHP has obvious aromatic properties, which allow it to participate in different aromatic ring reactions. For example, DMHP can undergo reactions such as substitution reaction and catalytic hydrogenation reaction.
4. Thermochemical properties:
DMHP also exhibits some special properties in thermochemical reactions. For example, under high temperature conditions, DMHP can depolymerize to produce products such as hydroxymethyl isoxanthine and formaldehyde. In addition, DMHP has poor thermal stability and decomposes into a series of different compounds under high temperature conditions.
5. Photochemical properties:
DMHP also has certain photochemical properties. Under ultraviolet light irradiation, 2,6-Dihydroxy-3-methylpurine can undergo electron isomerization reaction to produce isomers with different chemical properties. In addition, under light conditions, DMHP is also prone to oxidation reactions, resulting in changes in molecular structure.
Molecular docking simulation of 2,6-Dihydroxy-3-methylpurine with insect olfactory receptors
2,6-dihydroxy-3-methylpurine is a purine compound with a specific chemical structure and biological activity. Purine compounds are widely present in nature and play important roles in many biological processes. 2,6-dihydroxy-3-methylpurine may act as an odor molecule perceived by certain insects and participate in their olfactory recognition process.
Acquisition and processing of olfactory receptor structures in insects
Acquisition of receptor structure
The structural information of insect olfactory receptors can be obtained through various pathways. For some insect species that have been extensively studied, the crystal structure of their olfactory receptors may already be publicly available in the Protein Database (PDB). In this case, the corresponding receptor structure file can be downloaded directly from PDB. If the crystal structure of the target insect olfactory receptor has not been resolved, homologous modeling can be used to construct its three-dimensional structural model. Homologous modeling is based on the similarity of protein sequences, using homologous proteins with known structures as templates to predict the structure of target proteins through computer programs. The commonly used homology modeling software includes MODELLER, SWISS-MODEL, etc.
Receptor structure processing
After obtaining the structure of insect olfactory receptors, it is necessary to preprocess them to ensure their suitability for molecular docking simulations. Firstly, use molecular visualization software such as PyMOL to remove water molecules and ligand molecules (if present) from the receptor structure. Then, the receptor structure is subjected to hydrogenation treatment by adding missing hydrogen atoms to accurately calculate the interaction force between the receptor and ligand. In addition, it is necessary to determine the binding site of the receptor, which is the region where the ligand may bind. The binding site can be determined by analyzing the structural characteristics of the receptor, known ligand binding information, or using specialized binding site prediction software such as CASTp, POCKET, etc.
Obtaining and optimizing the structure of 2,6-dihydroxy-3-methylpurine
Obtaining ligand structure
The chemical structure of 2,6-dihydroxy-3-methylpurine can be drawn using chemical drawing software such as ChemDraw, and then converted into a format suitable for molecular docking simulation (such as MOL2, PDBQT, etc.). In addition, the three-dimensional structure file of the compound can also be directly downloaded from chemical databases such as PubChem, ZINC, etc.
Optimization of ligand structure
In order to make the ligand structure more rational and improve the accuracy of molecular docking, it is necessary to optimize the ligand structure. Common optimization methods include energy minimization and molecular dynamics simulation. Energy minimization is achieved by adjusting the atomic coordinates of molecules to minimize their total energy, resulting in a stable molecular conformation. Molecular dynamics simulation can simulate the motion behavior of molecules within a certain time scale, further optimize the conformation of molecules, and study the dynamic properties of molecules. Common molecular simulation software include GROMACS, AMBER, etc.
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