Modulação dos isozimas CYP450 para prevenir o cancro da mama induzido por DB[a,l]P

Modulação dos isozimas CYP450 para prevenir o cancro da mama induzido por DB[a,l]P

Mohammad Kalim Ahmad Khan / Mohd Umar Azeem / Salman Akhtar

72,24 €
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Editorial:
KS OmniScriptum Publishing
Año de edición:
2025
ISBN:
9786208627638
72,24 €
IVA incluido
Disponible

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Os carcinogéneos transformam-se em metabolitos electrofílicos, ligam-se ao ADN e causam cancro através da ativação metabólica, desintoxicação, angiogénese e metástases. As isozimas CYP são alvos terapêuticos no cancro da mama induzido por DBP. LBVS, docking molecular, simulações MD e estudos in vitro centraram-se em CYP1A1, 1A2 e 1B1. LBVS identificou hits, refinou-os utilizando os filtros RO5 e ADMET de Lipinski e acoplou-os utilizando AutoDock4. CHEMBL1, CHEMBL2 e CHEMBL3 mostraram afinidades de ligação superiores a ANF. A estabilidade foi confirmada através de simulações MD. A filtragem ADMET produziu resultados não tóxicos, com ANA8430692 e ANA7923580 a exibirem uma estabilidade óptima. A dinâmica molecular e os ensaios de inibição enzimática validaram o seu potencial como inibidores do CYP. Os análogos concebidos ANA6917483, ANA8430692 e ANA6451816 apresentaram fortes padrões de ligação e interação, sugerindo potencial anticancerígeno. Este estudo melhora a nossa compreensão da prevenção do cancro da mama induzida pelo DBP.

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