In silico studies for the effect of fluorination of Hydroxypyridin-4-ones on their toxicity profile in comparison to Deferiprone

The vast advancement in pharmaceutical analysis technology, and the evolutionary rise in molecular Biology following the milestone coding of the human genome and the splendid utilisation of computational chemistry and bioinformatics, have called for urgent employment of knowledge, tools and skills to optimise therapies and clinical management. Oral iron chelators have long been in the market but nevertheless require a quality booster to parallel the overall upgrade in all life aspects let alone clinical advances, drugs, and therapeutics. The implementation for such development lies in the hands of medicinal chemists and experts in drug design and discovery. Using bioinformatic approaches, this study aims to predict an ideal structural configuration capable of producing a more effective compound than the long-used oral iron chelator, Deferiprone. In pursuit of such an aspiration, a range of fluorinated hydroxypyridinones (the backbone structure for Deferiprone) have been investigated. Fluorination of drugs in general, has recently been shown to bring about many desired features such as metabolic stability. ADMET lab 2.0 along with few other software that are used in molecular docking; have been brought into play to unfold an ideal, more potent fluorinated hydroxypyridinone than Deferiprone particularly with regards to the toxicity profile.