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Atomistic-level portrayal of drug-DNA interplay: A history of courtships and meetings revealed by molecular simulations

Vargiu, Attilio V.
•
Magistrato, Alessandra
2014
  • journal article

Periodico
CHEMMEDCHEM
Abstract
Simulation techniques play an ever increasing role in drug design by providing an atomistic view of the pathways of drugs to their target sites, thus revealing the determinants behind molecular recognition and binding, pinpointing local and allosteric conformational changes of both drugs and receptors, and unveiling key chemical mechanisms in enzymatic-like processes. In particular, molecular dynamics simulations, relying on a force field, quantum mechanical, or hybrid description of the system, have been largely employed to unveil mechanistic, kinetic, and thermodynamic aspects of the binding of anticancer drugs to DNA, ultimately contributing to a better understanding of their mechanism of action. Herein we review recent literature, focusing on selected examples from our work, to show how modern computer simulations can be applied to study the mechanism of action of antitumor drugs such as platinum compounds, organic antibiotics, and metal-based octahedral complexes, which are archetypal examples of the most common classes of DNA binding molecules. We discuss the strengths and limitations of in silico studies in this field, as well as current and future challenges. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
DOI
10.1002/cmdc.201402203
WOS
WOS:000341623300003
Archivio
http://hdl.handle.net/20.500.11767/70144
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84958160632
Diritti
closed access
Soggetti
  • computational chemist...

  • DNA structure

  • drug design

  • molecular dynamic

  • molecular modeling

  • Animal

  • Computational Biology...

  • DNA

  • Human

  • Models, Molecular

  • Computer Simulation

  • Molecular Dynamics Si...

  • Molecular Medicine

  • Pharmacology, Toxicol...

  • Organic Chemistry

  • Settore BIO/10 - Bioc...

Scopus© citazioni
24
Data di acquisizione
Jun 14, 2022
Vedi dettagli
Web of Science© citazioni
23
Data di acquisizione
Mar 27, 2024
Visualizzazioni
2
Data di acquisizione
Apr 19, 2024
Vedi dettagli
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