Δημοσιεύσεις

Project Acronym: FULLALBUM
Title: Conformational Diversity and Binding Mechanism of Fullerence Abumin Complexes
Affiliation: national hellenic research foundation
Pi: Manthos Papadopoulos
Research Field: chemical sciences and materials

Computational investigation of fullerene-DNA interactions: Implications of fullerene’s size and functionalization on DNA structure and binding energetics
by Konstantinos D. Papavasileiou, Aggelos Avramopoulos, Georgios Leonis and Manthos G. Papadopoulos
Abstract:
Abstract DNA is the building block of life, as it carries the biological information controlling development, function and reproduction of all organisms. However, its central role in storing and transferring genetic information can be severely hindered by molecules with structure altering abilities. Fullerenes are nanoparticles that find a broad spectrum of uses, but their toxicological effects on living organisms upon exposure remain unclear. The present study examines the interactions of a diverse array of fullerenes with DNA, by means of Molecular Dynamics and MM–PBSA methodologies, with special focus on structural deformations that may hint toxicity implications. Our results show that pristine and hydroxylated fullerenes have no unwinding effects upon DNA structure, with the latter displaying binding preference to the DNA major groove, achieved by both direct formation of hydrogen bonds and water molecule mediation. Fluorinated derivatives are capable of penetrating DNA structure, forming intercalative complexes with high binding affinities.
Reference:
Computational investigation of fullerene-DNA interactions: Implications of fullerene’s size and functionalization on DNA structure and binding energetics (Konstantinos D. Papavasileiou, Aggelos Avramopoulos, Georgios Leonis and Manthos G. Papadopoulos), In Journal of Molecular Graphics and Modelling, volume 74, 2017.
Bibtex Entry:
@article{PAPAVASILEIOU2017177,
 title = {Computational investigation of fullerene-DNA interactions: Implications of fullerene’s size and functionalization on DNA structure and binding energetics},
 journal = {Journal of Molecular Graphics and Modelling},
 volume = {74},
 pages = {177 - 192},
 year = {2017},
 bibyear = {2017},
 issn = {1093-3263},
 doi = {https://doi.org/10.1016/j.jmgm.2017.02.015},
 url = {http://www.sciencedirect.com/science/article/pii/S1093326316305101},
 author = {Konstantinos D. Papavasileiou and Aggelos Avramopoulos and Georgios Leonis and Manthos G. Papadopoulos},
 abstract = {Abstract DNA is the building block of life, as it carries the biological information controlling development, function and reproduction of all organisms. However, its central role in storing and transferring genetic information can be severely hindered by molecules with structure altering abilities. Fullerenes are nanoparticles that find a broad spectrum of uses, but their toxicological effects on living organisms upon exposure remain unclear. The present study examines the interactions of a diverse array of fullerenes with DNA, by means of Molecular Dynamics and MM–PBSA methodologies, with special focus on structural deformations that may hint toxicity implications. Our results show that pristine and hydroxylated fullerenes have no unwinding effects upon DNA structure, with the latter displaying binding preference to the DNA major groove, achieved by both direct formation of hydrogen bonds and water molecule mediation. Fluorinated derivatives are capable of penetrating DNA structure, forming intercalative complexes with high binding affinities.},
}