Designing novel cabozantinib analogues as p-glycoprotein inhibitors to target cancer cell resistance using molecular docking study, ADMET screening, bioisosteric approach, and molecular dynamics simulations

Designing novel cabozantinib analogues as p-glycoprotein inhibitors to target cancer cell resistance using molecular docking study, ADMET screening, bioisosteric approach, and molecular dynamics simulations

IntroductionOne of the foremost contributors to mortality worldwide is cancer. Chemotherapy remains the principal strategy for cancer treatment. A significant factor leading to the failure of cancer chemotherapy is the phenomenon of multidrug resistance (MDR) in cancer cells. The primary instigator...

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Bibliographic Details
Main Authors: Gajendra Singh Thakur, Ajay Kumar Gupta, Dipti Pal, Yogesh Vaishnav, Neeraj Kumar, Sivakumar Annadurai, Sanmati Kumar Jain
Format: Article
Language:English
Published: Frontiers Media S.A. 2025-02-01
Series:Frontiers in Chemistry
Subjects:
anti-cancer agent
newer analogues
bioisosteric approach
cabozantinib
molecular docking
MD simulation
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2025.1543075/full
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https://www.frontiersin.org/articles/10.3389/fchem.2025.1543075/full

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