In silico and in vitro evaluation of the potential genotoxic impurities of vildagliptin

利用计算机模拟和体外实验方法评估维格列汀潜在的基因毒性杂质。

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Abstract

Establishing the safety of impurities in drug substances or products is crucial. The assessment of genotoxicity for these impurities and determining the acceptable limits pose considerable challenges, as recognized in recent guidelines. While the genotoxicity profile of vildagliptin-an oral hypoglycemic drug-is well established, there is limited knowledge about the genotoxic potential of its impurities. In this study, vildagliptin cyclic amidine, vildagliptin diketopiperazine, and vildagliptin amide were assessed in silico and in vitro for mutagenic and clastogenic/aneugenic potential using Ames and micronucleus tests. None of the investigated impurities showed mutagenic or clastogenic potential, thus, are considered non-mutagenic and non-clastogenic/aneugenic in vitro. These findings are consistent with negative in silico predictions for mutagenicity and clastogenicity/aneugenicity in vitro, indicating a good correlation between in silico and in vitro data. In conclusion, this study provides valuable information for the safety assessment of vildagliptin, confirming that its impurities are neither clastogenic/aneugenic nor mutagenic.

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