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

Mohammad Kalim Ahmad Khan (u. a.)

ISBN 10: 6208417155 ISBN 13: 9786208417154

Published by LAP LAMBERT Academic Publishing, 2024

Language: English

Condition: New Soft cover

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Bibliographic Details

Title

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

Publisher

LAP LAMBERT Academic Publishing

Publication Date

2024

Language

English

ISBN 10

6208417155

ISBN 13

9786208417154

Binding

Taschenbuch

Condition

Neu

Dimensions

Weight

185 grams

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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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