Modulating CYP450 Isozymes to Prevent DB[a, l]P-Induced Mammary Cancer
Ahmad Khan, Mohammad Kalim; Akhtar, Salman; Azeem, Mohd Umar
ISBN 10: 6208417155 ISBN 13: 9786208417154
Editore: LAP LAMBERT Academic Publishing, 2024
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New Book. Shipped from UK. THIS BOOK IS PRINTED ON DEMAND. Established seller since 2000. Codice articolo L0-9786208417154
Riassunto:
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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Titolo: Modulating CYP450 Isozymes to Prevent DB[a, ...
Casa editrice: LAP LAMBERT Academic Publishing
Data di pubblicazione: 2024
Legatura: PAP
Condizione: New