About Michael receptor and genotoxicity (AMES test)
The Michael receptor's covalent binding ability also brings a potential risk of genotoxicity (mutagenicity), so it is necessary to evaluate it thoroughly. The AMES test is a wide range of genetic toxicity (mutagenicity) bioassay methods. The traditional AMES prediction is often based on chemical structure. Because it ignores the internal chemical process related to DNA reactivity, the prediction results will likely lead to false positives. CD ComputaBio can provide computational chemistry to bring you a more accurate AMES test.
Figure 1. Michael receptor compound.
Overall solutions
CD ComputaBio searches for transition states, calculates activation energy and the HOMO/LUMO energy of Michael acceptor A. The successful search of the transition state depends on the initial hypothesis of a reasonable transition state structure. Our calculation process is as follows:
- Optimize the Michael receptor A involved in the reaction.
- Optimize the methylamine molecules involved in the reaction.
- Construct an initial guess for the transition state structure.
- Check whether the optimized structure is the required transition state structure.
- Extract free energy information.
- After we optimize all the structures, we need to construct the reaction potential energy surface, which contains the information about the activation energy of the reaction.
- Read the HOMO and LUMO energy of Michael acceptor.
- Result analysis.
Our services
|
Project name |
AMES Test Service |
| Samples requirement |
Our AMES test service requires you to provide specific requirements. |
| Timeline |
Decide according to your needs. |
| Deliverables |
We provide you with raw data and analysis service. |
| Price |
Inquiry |
Precautions
1. In the case that the method base set is selected appropriately, the accuracy of the activation energy calculation strictly depends on the choice of conformation. Therefore, it is very important to obtain the conformation with the lowest energy. If the conformation is not suitable, you may even draw wrong conclusions.
2. Our calculation does not completely repeat the data in the original text, but this does not affect the final conclusion. The original text corrected the free energy for temperature, concentration and frequency. However, it should be noted that the correction method is usually derived from experience, and even different documents have different correction parameters, so it needs to be used with caution.
CD ComputaBio can offer you but not limited to:
CD ComputaBio' AMES test service can reduce the cost of later experimental screening. AMES test service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.
* For Research Use Only.
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