Identification, characterisation and in silico ADMET prediction of ozenoxacin and its degradation products using high-performance liquid chromatography-photodiode array and liquid chromatography-quadrupole time-of-flight-tandem mass spectrometry.
Matta Ashwin KumarRaja SundararajanPublished in: Rapid communications in mass spectrometry : RCM (2024)
The drug was found to be stable in neutral, acidic, basic and oxidative degradation conditions with hydrogen peroxide. Liquid chromatography-electrospray ionisation-quadrupole time-of-flight-tandem mass spectrometry- was employed in positive ionisation mode to analyse both the drug and the mass of the identified DP. The mechanism and the pathway of mass fragmentation have been proposed. The developed method was accurate, repeatable, linear and selective for further research. The ADMET Predictor software was applied to predict the in silico toxicity of the drugs and its DPs as well as their physicochemical characteristics.
Keyphrases
- tandem mass spectrometry
- liquid chromatography
- high performance liquid chromatography
- hydrogen peroxide
- molecular docking
- ultra high performance liquid chromatography
- mass spectrometry
- high resolution mass spectrometry
- gas chromatography
- simultaneous determination
- high resolution
- solid phase extraction
- nitric oxide
- molecular dynamics simulations
- drug induced
- high density
- emergency department
- data analysis
- neural network