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...

Descripción completa

Detalles Bibliográficos
Autores principales: Janežič, Matej, Valjavec, Katja, Loboda, Kaja Bergant, Herlah, Barbara, Ogris, Iza, Kozorog, Mirijam, Podobnik, Marjetka, Grdadolnik, Simona Golič, Wolber, Gerhard, Perdih, Andrej
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8703789/
https://www.ncbi.nlm.nih.gov/pubmed/34948269
http://dx.doi.org/10.3390/ijms222413474

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8703789/
https://www.ncbi.nlm.nih.gov/pubmed/34948269
http://dx.doi.org/10.3390/ijms222413474

Ejemplares similares