Combretastatina-A1 e derivados: estudo teórico das propriedades ópticas não lineares
DOI:
https://doi.org/10.14295/vetor.v33i2.15742Palavras-chave:
Combretastatina-A1, Hiperpolarizabilidades, Atividade biológicaResumo
Através de cálculos de estrutura eletrônica, foram investigadas as propriedades ópticas não lineares, isto é, a primeira (β) e a segunda (γ) hiperpolarizabilidade, do fármaco natural antitumoral Combretastatina-A1 e derivados. Os resultados mostram que é possível incrementar as magnitudes das hiperpolarizabilidades da Combretastatina-A1 pela introdução de artifícios que levam a mudanças em sua estrutura (derivados). O uso de grupos doadores-receptores de elétrons e pontes insaturadas (ricas em elétrons π) constitui uma estratégia promissora. A análise quimiométrica de parâmetros estruturais e eletrônicos demonstra não haver relação direta entre as propriedades ópticas não lineares e a atividade biológica da Combretastatina-A1.
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