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CN-122024871-A - Quantum chemical screening method for extracting curcumin

CN122024871ACN 122024871 ACN122024871 ACN 122024871ACN-122024871-A

Abstract

The invention discloses a quantum chemical screening method for extracting curcumin, which is characterized in that a single molecular model of curcumin, a hydrogen bond donor and a hydrogen bond acceptor is constructed, clusters are built and subjected to IGMH, ESP, AIM analysis through conformational search, geometric optimization and single-point energy calculation, and the obtained product is prepared after screening a eutectic solvent and is used for extracting the curcumin. The method replaces the traditional trial-and-error screening mode, provides molecular level theoretical support, realizes efficient combination of computer simulation and experimental extraction, and provides a reliable scheme for green efficient extraction of active ingredients of natural products.

Inventors

  • WANG CHAOYU
  • LIANG HAO
  • ZHU HUAJIA
  • BI YANHONG
  • HUA WEILIANG
  • QI WENZHI

Assignees

  • 苏州科技大学

Dates

Publication Date
20260512
Application Date
20260125

Claims (10)

  1. 1. A quantum chemical screening method for extracting curcumin, which is characterized by comprising the following steps: S1, respectively constructing a curcumin single-molecule model, a hydrogen bond donor single-molecule model and a hydrogen bond acceptor single-molecule model by GaussView, generating an initial molecular conformation by conformation search, performing geometric optimization and single-point energy calculation by using Gaussian software after preliminary optimization to obtain a molecular structure configuration file; S2, establishing random clusters according to different mole ratios of the optimized hydrogen bond donor and the hydrogen bond acceptor, selecting an optimal structure cluster configuration to perform geometric optimization and single-point energy calculation, obtaining cluster wave function information and calculating binding energy; s3, establishing a random cluster with the optimized hydrogen bond donor-hydrogen bond acceptor combination and curcumin molecules, and selecting an optimal structure cluster configuration to perform geometric optimization and single-point energy calculation to obtain cluster wave function information; s4, utilizing Multiwfn programs to respectively analyze IGMH, ESP and AIM the cluster wave function file; s5, mixing a hydrogen bond donor and a hydrogen bond acceptor according to the molar ratio in the step S2, and preparing a eutectic solvent through ultrasonic heating vibration; S6, mixing the crushed and sieved turmeric powder with a eutectic solvent, and performing ultrasonic extraction, centrifugation and filtration to obtain a supernatant containing curcumin.
  2. 2. The quantum chemical screening method for extracting curcumin according to claim 1, wherein the hydrogen bond acceptor is proline, the hydrogen bond donor is acetic acid, ethylene glycol or urea, and the molar ratio of the hydrogen bond acceptor to the hydrogen bond donor is 1:2.
  3. 3. The quantum chemical screening method for extracting curcumin according to claim 1, wherein the conformational search is performed by means of MOPAC and gentor in molclus programs, 100 to 200 initial molecular conformations are generated, the preliminary optimization is performed at PM6-DH+ level and gjf file is obtained, the Gaussian software performs geometric optimization on gjf file to obtain out file, the optimized structure file is saved as new gjf file, and the single-point energy calculation is performed under the basic group def2-TZVP by using DFT functional M06-2X.
  4. 4. The quantum chemical screening method for extracting curcumin according to claim 1, wherein the random clusters in the step S2 are established by molclus procedure, the number of the random clusters is 30 to 70, the optimal structural cluster configuration is geometrically optimized to obtain an out file and stored as a new gjf file, and the single-point calculation can be performed under the basic group def2-TZVP by using DFT functional M06-2X to obtain cluster wave function information.
  5. 5. The quantum chemical screening method for extracting curcumin according to claim 1, wherein the random clusters in the step S3 are established by molclus procedures, the number of the random clusters is 50 to 100, the optimal structural cluster configuration is geometrically optimized to obtain an out file and stored as a new gjf file, and the single-point calculation can be performed under the basic group def2-TZVP by using a DFT functional M06-2X to obtain cluster wave function information.
  6. 6. The quantum chemical screening method for extracting curcumin according to claim 1, wherein the IGMH analysis is performed by subroutine 11 in routine 20 in Multiwfn, selecting option 3 to export the lattice data of δg, δg_inter, δg_intra, sign (λ 2 ) ρ functions as a cub file, importing the cub file into a VMD program folder and inputting a command sourceIGM _inter.vmd to obtain an isosurface map, selecting option 2 to obtain an output.txt file, operating the command igmscan.gnu to draw a scatter map by gnupplot program to obtain a PS file, and displaying the scatter map in IRFANVIEW on which ghostscript is installed.
  7. 7. The quantum chemical screening method for extracting curcumin according to claim 1, wherein ESP analysis is carried out through script programs ESPiso.bat and ESPext.bat in Multiwfn, commands iso and ext are sequentially input in a VMD program after the two script programs are operated to obtain a surface electrostatic potential diagram, electrostatic potential specific values at extreme points of the surface electrostatic potential are marked by using Photoshop software, a cluster wave function file of a hydrogen bond donor-hydrogen bond acceptor combination is loaded into Multiwfn program, commands 12 and 0 are sequentially input to obtain molecular polarity data, input command 0 views the maximum point and the minimum point of the electrostatic potential of the surface of a molecule, input commands 9 and all consider van der Waals surfaces corresponding to all atoms, the input statistical range is uniformly divided into 15 intervals, input command 3 outputs surface areas in different electrostatic potential intervals in kcal/mol units, and an electrostatic potential distribution histogram is obtained by using Origin software.
  8. 8. The quantum chemical screening method for extracting curcumin according to claim 1, wherein the AIM analysis is performed by a script program AIM. Bat in Multiwfn, a command AIM is input in a VMD program after the script program is run, the nature of a required critical point is searched for according to a query mode entered by 0, NAME N AND SERIAL and the serial number of the searched critical point are input in graphic-Representations, and a topological analysis chart is obtained by labeling the serial number of the critical point by using Photoshop software.
  9. 9. The quantum chemical screening method for extracting curcumin according to claim 1, wherein the ultrasonic heating vibration temperature in the step S5 is 60 ℃, the turmeric powder is crushed by a swing type high-speed crusher, the crushed turmeric powder is sieved by a 60-mesh sieve, the turmeric powder after sieving is stored at 4 ℃ until being used, and the water content of the eutectic solvent is 20%.
  10. 10. The quantum chemical screening method for extracting curcumin according to claim 1, wherein in the step S6, the liquid-material ratio of turmeric powder to eutectic solvent is 10:1mL/g, the ultrasonic extraction temperature is 40 ℃, the extraction time period is 30 minutes, the centrifugation operation is performed by a refrigerated centrifuge, the centrifugation condition is 25 ℃, 7000rpm and 15 minutes, the curcumin content in the supernatant is measured by an ultraviolet spectrophotometer, and the concentration of a sample liquid is obtained by converting a curcumin standard substance absorbance standard curve.

Description

Quantum chemical screening method for extracting curcumin Technical Field The invention belongs to the technical field of quantum chemistry and natural product extraction, and particularly relates to a quantum chemistry screening method for extracting curcumin. Background The eutectic solvent is taken as a novel green solvent, which shows remarkable advantages in natural product extraction, but has key technical bottlenecks in application, namely, the existing eutectic solvent extraction lacks systematic rules, and when the combination and the proportion of a hydrogen bond donor and a hydrogen bond acceptor are screened, an optimal scheme is required to be searched through continuous trial and error. The traditional screening mode not only consumes a great deal of time and experimental materials, but also is difficult to accurately find the optimal combination, and severely limits the trend of the eutectic solvent from a laboratory to large-scale industrial application. Curcumin is used as a natural polyphenol compound with great medicinal value, and the extraction efficiency of the curcumin is closely related to a solvent system. Based on the above problems, there is a need for a highly efficient and accurate eutectic solvent screening technology, which overcomes the drawbacks of the conventional trial-and-error screening and promotes the development of greening and high efficiency of curcumin extraction technology. Disclosure of Invention The invention aims to solve the defects in the prior art, and provides a quantum chemical screening method for extracting curcumin, which comprises the following steps: S1, respectively constructing a curcumin single-molecule model, a hydrogen bond donor single-molecule model and a hydrogen bond acceptor single-molecule model by GaussView, generating an initial molecular conformation by conformation search, performing geometric optimization and single-point energy calculation by using Gaussian software after preliminary optimization to obtain a molecular structure configuration file; S2, establishing random clusters according to different mole ratios of the optimized hydrogen bond donor and the hydrogen bond acceptor, selecting an optimal structure cluster configuration to perform geometric optimization and single-point energy calculation, obtaining cluster wave function information and calculating binding energy; s3, establishing a random cluster with the optimized hydrogen bond donor-hydrogen bond acceptor combination and curcumin molecules, and selecting an optimal structure cluster configuration to perform geometric optimization and single-point energy calculation to obtain cluster wave function information; s4, utilizing Multiwfn programs to respectively analyze IGMH, ESP and AIM the cluster wave function file; s5, mixing a hydrogen bond donor and a hydrogen bond acceptor according to the molar ratio in the step S2, and preparing a eutectic solvent through ultrasonic heating vibration; S6, mixing the crushed and sieved turmeric powder with a eutectic solvent, and performing ultrasonic extraction, centrifugation and filtration to obtain a supernatant containing curcumin. Preferably, the hydrogen bond acceptor is proline, the hydrogen bond donor is acetic acid, ethylene glycol or urea, and the molar ratio of the hydrogen bond acceptor to the hydrogen bond donor is 1:2. Further preferably, the conformational search is performed by means of MOPAC and gentor in molclus program, resulting in 100 to 200 initial molecular conformations, the preliminary optimization is performed at PM6-DH+ level and results in gjf file, the Gaussian software performs geometric optimization on gjf file to obtain out file, the optimized structure file is saved as new gjf file, and the single point calculation can be performed under the basis set def2-TZVP by using DFT functional M06-2X. Further preferably, the random clusters in the step S2 are established through a molclus procedure, the number of the established random clusters is 30 to 70, the optimal structural cluster configuration is geometrically optimized to obtain an out file and stored as a new gjf file, and the single-point energy calculation is performed under the basis set def2-TZVP by using a DFT functional M06-2X to obtain cluster wave function information. Further preferably, the random clusters in the step S3 are established by a molclus procedure, the number of the established random clusters is 50 to 100, the optimal structure cluster configuration is geometrically optimized to obtain an out file and stored as a new gjf file, and the single-point energy calculation is performed under the basis set def2-TZVP by using a DFT functional M06-2X to obtain cluster wave function information. Further preferably, the IGMH analysis is performed by subroutine 11 in routine 20 in Multiwfn, option 3 is selected to export the lattice data of δg, δg_inter, δg_intra, sign (λ 2) ρ functions as a cub file, the cub file is imported into the VMD