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.
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:
|Project name||AMES Test Service|
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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' AMES test service can reduce the cost of later experimental screening. AMES Test Serviceis 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.