Ganoderic Acid A Molecular Configuration via X-Ray and DFT

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Solution Overview

Problem

There is a lack of understanding of the molecular structure of ganoderic acid A extracted from Ganoderma lucidum, which is crucial for determining its chemical properties and potential biological functions.

Innovation Solution

The method involves extracting ganoderic acid A from Ganoderma lucidum, producing crystals through recrystallization, and analyzing them using X-ray crystallography and density functional theory calculations to determine its molecular configuration, employing the B3LYP method in the Gaussian 03 package software with the 6-31G* basis set.

Engineering Contradictions & Design Principles

VSEngineering Contradiction Analysis

1Measurement precision

If X-ray crystallography and DFT calculations are used to determine molecular configuration, then measurement precision is improved, but device complexity and time consumption increase

Engineering Contradiction:

Improvemolecular configuration determination accuracyVSAvoidcomplexity of analytical equipment and computational resources

Core Design Contradiction:

Measurement precisionVSDevice complexity

Solution Approach 1:

The patent uses recrystallization as an intermediary step to prepare high-quality single crystals from the complex Ganoderma lucidum extract. This intermediary purification process enables the subsequent X-ray crystallography analysis by providing suitable crystal samples, thereby making the complex measurement feasible.

Inventive Principle:

Principle #24Intermediary (Mediator)

Solution Approach 2:

The patent performs preliminary recrystallization and crystal growth before the main X-ray analysis. This preliminary action prepares the sample in advance, ensuring that when the complex X-ray crystallography and DFT calculations are performed, the data quality is sufficient for accurate molecular configuration determination.

Inventive Principle:

Principle #10Preliminary action

2Manufacturing precision

If recrystallization and crystal-growing process are used to produce crystals, then manufacturing precision is improved, but loss of substance and time consumption increase

Engineering Contradiction:

Improvecrystal quality for X-ray analysisVSAvoidganoderic acid A loss during purification

Core Design Contradiction:

Manufacturing precisionVSLoss of substance

Solution Approach 1:

The patent employs a controlled recrystallization process where only partial purification is performed - enough to obtain sufficient crystal quality for X-ray analysis without excessively repeating the purification steps. This balances crystal quality requirements with minimizing substance loss.

Inventive Principle:

Principle #16Partial or excessive action

Solution Approach 2:

The patent optimizes recrystallization parameters such as solvent composition, temperature, and cooling rate to maximize crystal yield and quality simultaneously. By carefully controlling these parameters, the process achieves sufficient crystal purity for analysis while minimizing loss of the valuable ganoderic acid A compound.

Inventive Principle:

Principle #35Parameter changes

Applied Scientific Principles

This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.

Function Achieved in This Case

This approach allows for the accurate determination of the molecular configuration of ganoderic acid A, enabling its application in various fields such as cosmetics, food, and health products by providing reliable physico-chemical properties.

Implementation Method 1

analyzed by X-ray structural analysis on a SMART CCD diffract meter with Mo Kα radiation

Methodology Applied

Scientific EffectX-ray diffraction: X-Ray

Implementation Method 2

analyzed the crystals of the ganoderic acid A by X-ray structural analysis to obtain values of the three-dimensional coordinate

Methodology Applied

Scientific EffectDiffraction: Diffraction

Implementation Method 3

using the values of the three-dimensional coordinate of the crystals of the ganoderic acid A obtained from the X-ray structural analysis as initial coordinates in the input to the calculation program of the B3LYP method included in the Gaussian 03 package software together with the 6-31G* basis set function of the density functional theory (DFT)

Methodology Applied

Scientific EffectDensity functional theory:

Data Source

PatentUS10998085B2Method for identifying the molecular configuration of ganoderic acid A from <i>Ganoderma lucidum</i>

Publication Date: 2021.05.04 HSIEH TIAN JYE

AI summary

Disclosed is a method for identifying the molecular configuration of ganoderic acid A which comprises extracting ganoderic acid A from fruit bodies of Ganoderma lucidum, producing crystals of the ganoderic acid A, analyzing the crystals of the ganoderic acid A by X-ray structural analysis to obtain values of the three-dimensional coordinate of the crystals of the ganoderic acid A and using the values of the three-dimensional coordinate of the crystals of the ganoderic acid A obtained from the X-ray structural analysis as initial coordinates in the input to the calculation program of the B3LYP method included in the Gaussian 03 package software together with the 6-31G* basis set function of the density functional theory (DFT).