ArticleJournal of molecular modeling2025
Computational mechanistic study on N-nitrosation reaction of secondary amines.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
4 authors.
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Abstract
contextThe presence of potentially carcinogenic nitrosamines in drugs has been a worldwide concern, driving strategies to control or mitigate their formation to protect patient health. Understanding the critical factors for N-nitrosation, such as mechanisms and energy barriers, enhances the risk assessment process to understand potential nitrosamine formation. Evaluation of the structural impact of amines on the N-nitrosation rate in the presence of nitrites and acidic media is of great interest to pharmaceutical companies assessing the risk of nitrosamine drug substance-related impurities. A range of secondary amines was explored using DFT calculations to assess the impact of electronic and steric effects on activation energy. Asym-N
methodsCalculations were performed using the Gaussian-16 program. The B3LYP-D3/def2-TZVP level of theory was applied for structure optimizations. The IEF-PCM implicit model was used for the solvent effect. Intrinsic reaction coordinate calculations were carried out to connect the transition state with the associated minimum.
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