Prediction of liquid chromatography retention times of erectile dysfunction drugs and analogues using chemometric approaches

초록

A chemometric model, which utilizes quantitative structure-retention relationships, has been developed for predicting liquid chromatography retention times (RTs) of 41 erectile dysfunction (ED) drugs and their analogues in a reversed-phase ultrahigh-performance liquid chromatography-mass spectrometry system. In this study, multiple linear regression (MLR) calculations were used in conjunction with a genetic algorithm (GA) that was used for reducing the number of molecular descriptors down to 10. MLR calculations were found to provide a reliable and robust RT prediction models for 41 ED drugs and analogues (EDDs) of sildenafil and vardenafil types. In terms of validation statistics, its predictability was successfully tested. The predicted RTs can be possibly used for identifying EDDs in liquid chromatography-tandem mass spectrometry experiments in a more reliable way. [GRAPHICS]

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