LIMITATION OF DEREK IN ANALYSING NOVEL ASPIRIN ANALOGUES
Department of Pharmacology and Toxicology, Faculty of Pharmaceutical Sciences, Kaduna State University, Kaduna, Nigeria
Afr. J Pharm Res Dev; Volume 10(1): 11-14; June/July 2018
Derek Nexus software is the recommended system for the prediction of toxicity in compounds of known chemical structure, as it generates clear and scientifically robust predictions. Toxicity of compounds can be predicted without the need of animal studies. Thus, the Nexus Suite 2.1 Derek Nexus (Version 5.0.1) was used to predict the toxicity profile of each compound using its basic chemical structure. Aspirin, PN508 and PN517 were recognised as salicylates, positive for hepatotoxicity, mitochondrial dysfunction and nephrotoxicity. One of the shortcomings of this software however is that it can only work with chemical compounds already stored in its data bank. This led to it not recognising the chemical structure of some of the novel aspirin analogues (PN548, PN549, PN590, PN591 and PN592) synthesised and thus not providing a prediction for their toxicological profile.
KEYWORDS: Derek Nexus, in silico, aspirin analogues