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Method for predicting/verifying influence of polyphenol compound activator on combination effect of Sirtuin and nicotinamide adenine

A polyphenolic compound and activator technology, which is applied in the fields of dietary supplements and biomedicine, can solve the problems that the system configuration is not fully optimized, the system does not jump out of the local energy minimum point, etc. Wide and efficient effect

Active Publication Date: 2021-04-16
HANGZHOU NUOSHEN TECH CO LTD
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

For example, consider how the combination of activator and Sirtuin affects NAD + Combination with Sirtuin, the conventional method exists for Sirtuin / activator / NAD + The system configuration is not fully optimized so that the system does not jump out of the local energy minimum point

Method used

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  • Method for predicting/verifying influence of polyphenol compound activator on combination effect of Sirtuin and nicotinamide adenine
  • Method for predicting/verifying influence of polyphenol compound activator on combination effect of Sirtuin and nicotinamide adenine
  • Method for predicting/verifying influence of polyphenol compound activator on combination effect of Sirtuin and nicotinamide adenine

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0061] According to the above method flow, by predicting pterostilbene's effect on NAD + The effect of combining with SIRT1 verifies that pterostilbene can be used as an activator of SIRT1, and the specific steps are as follows:

[0062] The SIRT1 protein structure file was obtained from the PDB library as 5BTR.pdb. This structure contains resveratrol, the resveratrol molecule needs to be removed, NAD + The pdb structure file can be intercepted from 4IF6.pdb; use Gaussian to calculate the charge and space structure information of pterostilbene molecule and obtain the structure file through VMD.

[0063] NAD done by GOLD + Docking and scoring with pterostilbene and SIRT1, and obtaining SIRT1 / NAD + Complex structure and SIRT1 / pterostilbene / NAD + Complex structure.

[0064] The complexes, SIRT1, pterostilbene and NAD in the above two systems were obtained by AmberTools + The topology file, prmtop file and inpcrd file, and convert the topology file into Gromacs format throug...

Embodiment 2

[0069] According to the above method process, by predicting the effect of pyrroloquinoline quinone (PQQ) on NAD + The effect of combining with SIRT3 verifies that PQQ can be used as an activator of SIRT3, and the specific steps are as follows:

[0070] The SIRT3 protein structure file was obtained from the PDB library as 4FVT.pdb. This structure contains NAD + analog carba-NAD + and Ac-CS2, both need to be removed, NAD + The pdb structure file can be intercepted from 4IF6.pdb; use Gaussian to calculate the charge and space structure information of PQQ molecules and obtain the structure file through VMD.

[0071] NAD done by GOLD + Connect and score with PQQ and SIRT3, and get SIRT3 / NAD + Complex structure and SIRT3 / PQQ / NAD + Complex structure.

[0072] The complexes, SIRT3, PQQ and NAD in the above two systems were obtained by AmberTools + The topology file, prmtop file and inpcrd file, and convert the topology file to Gromacs format through Acpype.py, and perform mole...

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Abstract

The invention discloses a method for predicting / verifying the influence of a polyphenol compound activator on the combination effect of Sirtuin and nicotinamide adenine (NAD+). A series of computational processing and transcript exchange molecular dynamics simulation of a composite system are utilized to realize global optimization of a Sirtuin / NAD+ compound structure and a Sirtuin / activator / NAD+ compound structure and obtain a steady-state configuration. On the basis, the two compound systems are subjected to structural stability comparison, residue stability comparison and NAD+ and Sirtuin binding energy comparison, and the influence of the activator on the NAD+ and Sirtuin binding effect is predicted / verified. Compared with an experimental method, the method is lower in time and labor cost, and can help experiments to carry out pre-screening. Compared with a traditional calculation method, the method has the advantages that more accurate protein monomolecular / bimolecular steady-state configuration is provided, so that the judgment of stability and binding energy is more accurate, the accuracy of activator prediction / verification is integrally improved, and the efficiency is improved.

Description

technical field [0001] The invention relates to the technical fields of dietary supplements and biomedicine, in particular to a method for predicting / verifying the effect of polyphenolic compound activators on Sirtuin and nicotinamide adenine (NAD) + ) combined with effect-influenced methods. Background technique [0002] Mammalian sirtuins are nicotinamide adenine (NAD + )-dependent class III sirtuin family, through histone deacetylation to mediate important physiological functions such as apoptosis, mitochondrial generation, cell stress, and cell senescence. There are seven kinds of Sirtuins (SIRT1-7) in the human body, each with different positions and functions. SIRT1, SIRT6, and SIRT7 are mainly located in the nucleus, SIRT2 is mainly located in the cytoplasm, and SIRT3, SIRT4, and SIRT5 are mainly located in mitochondria, and they have the functions of mediating inflammation, tumors, and aging. During aging, NAD in the body + The level drops, affecting the function...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16B15/00G16C20/20
CPCG16C20/10G16C20/30G16B15/30G16C20/40
Inventor 黄易寒李骏汤小苏
Owner HANGZHOU NUOSHEN TECH CO LTD
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