Modulierung von CYP450-Isozymen zur Verhinderung von DB[a,l]P-induziertem Mammakarzinom

Modulierung von CYP450-Isozymen zur Verhinderung von DB[a,l]P-induziertem Mammakarzinom

Mohammad Kalim Ahmad Khan / Mohd Umar Azeem / Salman Akhtar

72,22 €
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Editorial:
KS OmniScriptum Publishing
Año de edición:
2025
ISBN:
9786208627645
72,22 €
IVA incluido
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Karzinogene wandeln sich in elektrophile Metaboliten um, binden an die DNA und verursachen Krebs durch Stoffwechselaktivierung, Entgiftung, Angiogenese und Metastasierung. CYP-Isoenzyme sind therapeutische Ziele bei DBP-induziertem Brustkrebs. LBVS, molekulares Docking, MD-Simulationen und In-vitro-Studien konzentrierten sich auf CYP1A1, 1A2 und 1B1. LBVS identifizierte Treffer, verfeinerte sie mit Lipinskis RO5 und ADMET-Filtern und dockte sie mit AutoDock4 an. CHEMBL1, CHEMBL2 und CHEMBL3 zeigten eine hohe Bindungsaffinität zu ANF. Die Stabilität wurde durch MD-Simulationen bestätigt. Die ADMET-Filterung ergab ungiftige Treffer, wobei ANA8430692 und ANA7923580 eine optimale Stabilität aufwiesen. Molekulardynamik- und Enzyminhibitionstests bestätigten ihr Potenzial als CYP-Inhibitoren. Die Analoga ANA6917483, ANA8430692 und ANA6451816 zeigten starke Bindungs- und Interaktionsmuster, die auf ein Potenzial zur Krebsbekämpfung schließen lassen. Diese Studie verbessert unser Verständnis der DBP-induzierten Prävention von Brustkrebs.

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