Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα

Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα

In this study, we utilized human DNA topoisomerase IIα as a model target to outline a dynophore-based approach to catalytic inhibitor design. Based on MD simulations of a known catalytic inhibitor and the native ATP ligand analog, AMP-PNP, we derived a joint dynophore model that supplements the stat...

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Bibliographic Details
Main Authors: Matej Janežič, Katja Valjavec, Kaja Bergant Loboda, Barbara Herlah, Iza Ogris, Mirijam Kozorog, Marjetka Podobnik, Simona Golič Grdadolnik, Gerhard Wolber, Andrej Perdih
Format: Article
Language:English
Published: MDPI AG 2021-12-01
Series:International Journal of Molecular Sciences
Subjects:
human DNA topoisomerase IIα
catalytic inhibitors
dynophore models
drug design
molecular simulations
cancer research
Online Access:https://www.mdpi.com/1422-0067/22/24/13474

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