Modulating CYP450 Isozymes to Prevent DB[a, l]P-Induced Mammary Cancer - Couverture souple

Ahmad Khan, Mohammad Kalim; Akhtar, Salman; Azeem, Mohd Umar

 
9786208417154: Modulating CYP450 Isozymes to Prevent DB[a, l]P-Induced Mammary Cancer
Couverture souple
ISBN 10 : 6208417155 ISBN 13 : 9786208417154
Editeur : LAP Lambert Academic Publishing, 2024

Synopsis

Carcinogens transform into electrophilic metabolites, bind to DNA, and cause cancer via metabolic activation, detoxification, angiogenesis, and metastasis. CYP isozymes are therapeutic targets in DBP-induced mammary cancer. LBVS, molecular docking, MD simulations, and in vitro studies have focused on CYP1A1, 1A2, and 1B1. LBVS identified hits, refined using Lipinski's RO5 and ADMET filters, and docked them using AutoDock4. CHEMBL1, CHEMBL2, and CHEMBL3 showed superior binding affinities to ANF. The stability was confirmed via MD simulations. ADMET filtering yielded nontoxic hits, with ANA8430692 and ANA7923580 exhibiting optimal stability. Molecular dynamics and enzyme inhibition assays validated their potential as CYP inhibitors. Designed analogs ANA6917483, ANA8430692, and ANA6451816 displayed strong binding and interaction patterns, suggesting anticancer potential. This study enhances our understanding of the DBP-induced prevention of mammary cancer.

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Éditeur
LAP Lambert Academic Publishing
Date d'édition
2024
Langue
anglais
ISBN 10 
6208417155
ISBN 13 
9786208417154
Reliure
Broché
Nombre de pages
112
Coordonnées du fabricant
non disponible
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