Modulating CYP450 Isozymes to Prevent DB[a, l]P-Induced Mammary Cancer (Paperback) (ISBN-13: 9786208417154)

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.

Author: Mohammad Kalim Ahmad Khan, Salman Akhtar, Mohd Umar Azeem
ISBN-10: 6208417155
ISBN-13: 9786208417154
Publisher: LAP Lambert Academic Publishing
Language: English
Published: 12/18/2024
Pages: 112
Format: Paperback
Weight: 0.39lbs
Size: 9.00h x 6.00w x 0.27d