Studio DFT sugli agenti chelanti per il trattamento del sovraccarico di ferro
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Nell'industria farmaceutica, la determinazione della stabilità chimica del farmaco-ione metallico, che è indicativa delle proprietà fisico-chimiche, è molto importante. L'uso clinico di agenti chelanti sperimentali richiede un'ampia valutazione preclinica farmacologica e tossicologica in più modelli animali, con conseguente aumento dei costi. Di conseguenza, i calcoli teorici prima degli studi sperimentali possono essere utili e far risparmiare tempo e denaro. Negli ultimi anni, la chimica computazionale è uno strumento molto potente per la progettazione e lo sviluppo di nuovi agenti chelanti per la rimozione dello ione metallico Fe3+. I metodi di meccanica quantistica (QM) includono il calcolo delle energie libere di legame dei complessi di agenti chelanti Fe3+ in soluzione, rendendo possibile il confronto dell'affinità e della selettività degli agenti chelanti nei confronti del Fe3+. Tra questi metodi, i metodi funzionali di densità (DFT) forniscono un'elevata precisione per lo studio di tali sistemi. In questo libro discutiamo i recenti sviluppi nell'applicazione dei metodi DFT per lo studio delle interazioni tra Fe3+ e derivati dell'idrossipiridinone come agenti chelanti per il trattamento della malattia da sovraccarico di ferro.
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