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CN-122024870-A - Quantum chemical screening method for extracting arbutin

CN122024870ACN 122024870 ACN122024870 ACN 122024870ACN-122024870-A

Abstract

The invention discloses a quantum chemical screening method for extracting arbutin, which relates to the technical field of natural product extraction and comprises the steps of constructing an arbutin single-molecule model and a single-molecule model of a hydrogen bond donor and a hydrogen bond acceptor by utilizing GaussView software, performing conformational search by MOPAC and molclus programs to obtain the most stable molecular structure, performing geometric optimization and single-point energy calculation by utilizing Gaussian, establishing random clusters according to different molar ratios of the optimized hydrogen bond donor and hydrogen bond acceptor, establishing the random clusters with target molecules, selecting the cluster model with the optimal structure to perform geometric optimization and single-point energy calculation, and simultaneously calculating the binding energy between a eutectic solvent and the arbutin, and performing IGMH analysis, ESP analysis and AIM analysis. The invention provides a universal method for green and efficient extraction of active ingredients of natural products.

Inventors

  • WANG CHAOYU
  • WANG YULIN
  • ZHOU YIHUA
  • BI YANHONG
  • HUA WEILIANG
  • LIANG HAO

Assignees

  • 苏州科技大学

Dates

Publication Date
20260512
Application Date
20260125

Claims (9)

  1. 1. A quantum chemical screening method for extracting arbutin is characterized by comprising the steps of, Constructing molecular models of arbutin, hydrogen bond donors and hydrogen bond acceptors, performing conformational search on each molecular model to obtain an initial molecular conformation, performing geometric optimization by adopting quantum chemical calculation after preliminary optimization on the initial molecular conformation, and performing single-point energy calculation on the configuration after geometric optimization to obtain the most reasonable molecular structure file; Establishing a first random cluster according to different molar ratios of a hydrogen bond donor and a hydrogen bond acceptor in a molecular structure file, selecting a first random cluster configuration of an optimal structure to perform geometric optimization and single-point energy calculation, obtaining first cluster wave function information, calculating the combination energy between the hydrogen bond donor and the hydrogen bond acceptor, and representing the combination stability of different eutectic solvent combinations; On the basis of the eutectic solvent combination, establishing a second random cluster according to different molar ratios of the eutectic solvent combination and arbutin molecules, selecting a second random cluster configuration with lower energy to perform geometric optimization and single-point energy calculation, obtaining second cluster wave function information, calculating the combination energy between the eutectic solvent combination and arbutin, and selecting the eutectic solvent combination for extraction and the molar ratio thereof by taking the combination energy as a screening index; mixing the hydrogen bond donor and the hydrogen bond acceptor obtained by screening according to the molar ratio, and magnetically stirring at the temperature of 30-60 ℃ at the speed of 150-200 r/min to prepare a eutectic solvent; Mixing crushed and sieved bearberry leaf powder with a eutectic solvent according to a liquid-to-material ratio of 30:1 (mL/g), performing ultrasonic extraction at 30-50 ℃ for 20-30 min, centrifuging the extract, taking supernatant, and filtering and preserving.
  2. 2. The quantum chemical screening method for extracting arbutin according to claim 1, wherein the hydrogen bond acceptor is choline chloride and the hydrogen bond donor comprises ethylene glycol, lactic acid and propylene glycol; the molar ratio of the hydrogen bond acceptor to the hydrogen bond donor is 1 (2-3).
  3. 3. The quantum chemical screening method for extracting arbutin according to claim 1, wherein the conformational search comprises generating 100-200 initial molecular conformations in gentor of MOPAC and molclus programs; the preliminary optimization is performed at a PM6-DH+ level; the single point energy calculation uses DFT functional M06-2X and is performed under the basis set def 2-TZVP.
  4. 4. The quantum chemical screening method for extracting arbutin according to claim 1, wherein the establishing the first random cluster comprises generating 30-70 first random clusters by adopting molclus procedures according to different molar ratios of hydrogen bond donor and hydrogen bond acceptor, selecting a cluster configuration with lower energy from the first random clusters, and executing geometric optimization and single-point energy calculation to obtain first cluster wave function information.
  5. 5. The quantum chemical screening method for extracting arbutin according to claim 1, wherein the establishing of the second random clusters comprises adopting molclus procedure to combine eutectic solvent with arbutin molecules to generate 50-100 second random clusters, and selecting cluster configuration with lower energy in the second random clusters to execute geometric optimization and single-point energy calculation so as to obtain second cluster wave function information.
  6. 6. The quantum chemical screening method for extracting arbutin according to claim 1, wherein the characterization processing is performed based on the second cluster wave function information, and the characterization processing comprises at least one of the following non-covalent interaction characterization to output an isosurface map and a scatter diagram, surface electrostatic potential characterization to output a surface electrostatic potential map and topology characterization to output a topology analysis map; the characterization process is used to provide evidence for the binding energy screening results.
  7. 7. The quantum chemical screening method for extracting arbutin according to claim 1, wherein the eutectic solvent is added with water to form an aqueous eutectic solvent before being used for ultrasonic extraction, and the water content of the aqueous eutectic solvent is 20%.
  8. 8. The quantum chemical screening method for extracting arbutin according to claim 1, wherein the preparation of the bearberry leaf powder comprises the steps of cleaning bearberry leaves, drying at 30-50 ℃ to constant weight, crushing, sieving with a 30-60 mesh sieve, and taking the middle remaining part as the bearberry leaf powder.
  9. 9. The quantum chemical screening method for extracting arbutin according to claim 1, wherein the ultrasonic extraction comprises adding 0.25-0.5 g of bearberry leaf powder into the aqueous eutectic solvent, performing ultrasonic treatment at 30-50 ℃ and 100-200W for 10-30 min, diluting the extract, centrifuging at 10,000r/min, and taking supernatant to be detected.

Description

Quantum chemical screening method for extracting arbutin Technical Field The invention relates to the technical field of natural product extraction, in particular to a quantum chemical screening method for extracting arbutin. Background Arbutin, also known as arbutin, has a chemical formula of C12H16O7, is a glycoside compound of hydroquinone, and beta-arbutin is a natural product derived from plants, and has different contents in plants of Compositae, ericaceae, tricholoma and Rosaceae. The arbutin can inhibit the synthesis of melanin by inhibiting the activity of tyrosinase, thereby achieving the whitening effect, and has the pharmacological activities of antioxidation, antibiosis, anti-inflammation, anti-tumor and the like, and is used for treating urinary tract infection, skin hyperpigmentation, intestinal inflammation and the like. However, the traditional extraction generally uses organic reagents such as methanol, ethanol, diethyl ether and the like as an extraction solvent, and has the problems of easy volatilization, high toxicity and the like, and is safe and environment-friendly. Nowadays, the eutectic solvent is used as a novel green solvent developed in the last twenty years and consists of a hydrogen bond donor and a hydrogen bond acceptor, the physicochemical property of the eutectic solvent can be changed by changing the hydrogen bond acceptor/hydrogen bond donor composition and the molar ratio, and the eutectic solvent has the advantages of good biocompatibility, low cost, simple preparation, environmental friendliness and the like, and the extraction efficiency of a target product is high, so that the eutectic solvent is widely applied to the extraction of natural products. At present, screening of polyphenol extracted by eutectic solvents is mainly researched through a large number of experiments, and hydrogen bond donors and hydrogen bond acceptors are various, and the extraction of arbutin is obviously different, so that the workload is large and the steps are complicated. Therefore, it is necessary to develop a method for rapidly screening the eutectic solvent system to achieve efficient extraction of natural products. Based on the method, the eutectic solvent system for extracting the arbutin is rapidly and efficiently screened by utilizing quantum chemistry, so that the time consumption for screening the solvent is reduced while the extraction rate of the arbutin is improved. Disclosure of Invention The invention provides a quantum chemical screening method for extracting arbutin, which comprises the following steps of constructing molecular models of arbutin, hydrogen bond donors and hydrogen bond acceptors, carrying out conformational search on the molecular models to obtain initial molecular conformations, carrying out geometric optimization on the initial molecular conformations by adopting quantum chemical calculation, carrying out single-point energy calculation on the geometrically optimized conformations to obtain a most reasonable molecular structure file, establishing a first random cluster according to different molar ratios of the hydrogen bond donors and the hydrogen bond acceptors in the molecular structure file, selecting the first random cluster conformations of the optimal structure to carry out geometric optimization and single-point energy calculation to obtain first cluster wave function information, calculating the hydrogen bond binding energy between the hydrogen bond donors and the hydrogen bond acceptors, and being used for representing the binding stability of different eutectic solvent combinations, establishing a second random cluster according to different molar ratios on the basis of the eutectic solvent combinations, carrying out geometric optimization and single-point energy calculation on the single-point random cluster conformations, obtaining second cluster wave function information, calculating the first random cluster conformation and the hydrogen bond wave function information according to different molar ratios, carrying out ultrasonic wave function-eutectic solvent combination and the hydrogen bond co-solvent combination, and the magnetic force ratio of the ultrasonic wave filter medium is selected from about 60 to about 30 g to about the ratio of the magnetic force of the mixed solvent to the bearbent to the solvent under the conditions of 60-30-mL, and the magnetic force ratio of the mixed solvent is obtained after the ultrasonic filter medium is screened and the mixed solvent is subjected to the filter condition. As a preferable scheme of the quantum chemical screening method for extracting arbutin, the invention comprises the steps that the hydrogen bond acceptor is choline chloride, and the hydrogen bond donor comprises ethylene glycol, lactic acid and propylene glycol; the molar ratio of the hydrogen bond acceptor to the hydrogen bond donor is 1 (2-3). As a preferable scheme of the quantum chemical screening method for extracting arbutin,