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

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

 
9786208417154: Modulating CYP450 Isozymes to Prevent DB[a, l]P-Induced Mammary Cancer
Softcover
ISBN 10: 6208417155 ISBN 13: 9786208417154
Publisher: 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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Publisher
LAP Lambert Academic Publishing
Publication date
2024
Language
English
ISBN 10 
6208417155
ISBN 13 
9786208417154
Binding
Paperback
Number of pages
112