New insights on the interaction of phenanthroline based ligands and metal complexes and polyoxometalates with duplex DNA and G-quadruplexes
Á Sánchez-González, NAG Bandeira… - Molecules, 2021 - mdpi.com
This work provides new insights from our team regarding advances in targeting canonical
and non-canonical nucleic acid structures. This modality of medical treatment is used as a …
and non-canonical nucleic acid structures. This modality of medical treatment is used as a …
Characterization of G-quadruplexes folding/unfolding dynamics and interactions with proteins from single-molecule force spectroscopy
Y Cheng, Y Zhang, H You - Biomolecules, 2021 - mdpi.com
G-quadruplexes (G4s) are stable secondary nucleic acid structures that play crucial roles in
many fundamental biological processes. The folding/unfolding dynamics of G4 structures …
many fundamental biological processes. The folding/unfolding dynamics of G4 structures …
Insights into the binding mode of AS1411 aptamer to nucleolin
AS1411 aptamer can function as a recognition probe to detect the cell surface nucleolin
overexpressed in cancer cells, however, little is known about their binding process. This …
overexpressed in cancer cells, however, little is known about their binding process. This …
Structured waters mediate small molecule binding to G-quadruplex nucleic acids
S Neidle - Pharmaceuticals, 2021 - mdpi.com
The role of G-quadruplexes in human cancers is increasingly well-defined. Accordingly, G-
quadruplexes can be suitable drug targets and many small molecules have been identified …
quadruplexes can be suitable drug targets and many small molecules have been identified …
Conformationally Confined Emissive Cationic Macrocycle with Photocontrolled Organelle‐Specific Translocation
X Dong, X Dai, G Li, YM Zhang, X Xu… - Advanced Science, 2022 - Wiley Online Library
The optimization of molecular conformation and aggregation modes is of great significance
in creation of new luminescent materials for biochemical research and medical diagnostics …
in creation of new luminescent materials for biochemical research and medical diagnostics …
Benchmark force fields for the molecular dynamic simulation of G-quadruplexes
G-quadruplexes have drawn widespread attention for serving as a potential anti-cancer
target and their application in material science. Molecular dynamics (MD) simulation is the …
target and their application in material science. Molecular dynamics (MD) simulation is the …
Structure-based deep learning for binding site detection in nucleic acid macromolecules
I Kozlovskii, P Popov - NAR Genomics and Bioinformatics, 2021 - academic.oup.com
Abstract Structure-based drug design (SBDD) targeting nucleic acid macromolecules,
particularly RNA, is a gaining momentum research direction that already resulted in several …
particularly RNA, is a gaining momentum research direction that already resulted in several …
Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules
IO de Luzuriaga, S Elleuchi, K Jarraya… - Physical Chemistry …, 2022 - pubs.rsc.org
The computational study of DNA and its interaction with ligands is a highly relevant area of
research, with significant consequences for developing new therapeutic strategies …
research, with significant consequences for developing new therapeutic strategies …
Probing the efficiency of 13-pyridylalkyl berberine derivatives to human telomeric G-quadruplexes binding: spectroscopic, solid state and in silico analysis
The interaction between the series of berberine derivatives 1–5 (NAX071, NAX120,
NAX075, NAX077 and NAX079) and human telomeric G-quadruplexes (G4), which are able …
NAX075, NAX077 and NAX079) and human telomeric G-quadruplexes (G4), which are able …
The FMO2 analysis of the ligand-receptor binding energy: the Biscarbene-Gold (I)/DNA G-Quadruplex case study
In this work, the ab initio fragment molecular orbital (FMO) method was applied to calculate
and analyze the binding energy of two biscarbene-Au (I) derivatives,[Au (9-methylcaffein-8 …
and analyze the binding energy of two biscarbene-Au (I) derivatives,[Au (9-methylcaffein-8 …