A Ruthenium(II) Complex With a Two‐Armed Benzimidazole Ligand as the G‐Quadruplex Luminescent Probe

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(2)

Published: Jan. 14, 2025

ABSTRACT The selective detection of G‐quadruplex DNA has the potential to reveal its biological function and provide important information for cancer diagnosis treatment. Herein, a ruthenium(II) complex containing two‐armed benzimidazole ligand (bimbpy) ( RC1 ) been developed as luminescence probe toward G4 DNA. exhibited distinguishable response DNA, such HTDNA, c‐MYC, 22AG. Especially, in presence intensity increased 6.1‐fold. limit is 30 nM HTDNA. However, it showed small change against doubled‐strand single‐strand binding experimental results indicated that effectively stabilized through hydrogen bonds π‐π stacking. selectivity might be due increase rigidity after Therefore, design complexes with will an effective method obtain Ru(II)‐based luminescent probes by adjusting degree two arms.

Language: Английский

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Rationalizing the structural basis of organic‑platinum hybrid complexes binding towards quadruplex-duplex hybrids through all-atom simulations

Journal of Inorganic Biochemistry, Journal Year: 2025, Volume and Issue: unknown, P. 112904 - 112904

Published: April 1, 2025

Language: Английский

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Decoding the prospective of metal complexes in anti-cancer therapeutics by targeting of G-quadruplex DNA

Journal of Inorganic Biochemistry, Journal Year: 2025, Volume and Issue: unknown, P. 112947 - 112947

Published: May 1, 2025

Language: Английский

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Resolving the Structure of a Guanine Quadruplex in TMPRSS2 Messenger RNA by Circular Dichroism and Molecular Modeling

bioRxiv (Cold Spring Harbor Laboratory), Journal Year: 2024, Volume and Issue: unknown

Published: July 30, 2024

Abstract The presence of a guanine quadruplex in the opening reading frame messenger RNA coding for transmembrane serine protease 2 (TMPRSS2) may pave way to original anticancer and host-oriented antiviral strategy. Indeed, TMPRSS2 addition being overexpressed different cancer types, is also related infection respiratory viruses, including SARS-CoV-2, by promoting cellular viral membrane fusion through its proteolytic activity. design selective ligands targeting requires detailed knowledge, at atomic level, structure. Therefore, we have used an experimental-computational protocol predict first resolved structure parallel secondary TMPRSS2, which shows rigid core flanked flexible loop. This represents scale present RNA.

Language: Английский

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In Silico Design of a Solution-Gated Graphene Transistor Sensor for the Efficient Detection of Guanine Quadruplexes

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(43), P. 10881 - 10887

Published: Oct. 23, 2024

Guanine quadruplexes (G4s) are nucleic acid structures present in diverse regions of the genome, such as telomeres and transcription initiators. Recently, different biological roles G4s have been evidenced well their role biomarkers for tumors or viral infections. However, fast efficient detection complex matrices remains elusive. In this contribution, by using long-scale molecular dynamics simulations, we propose design a biosensor based on organic field-effect transistors recognizing G4s. particular, show that interaction with is translated into change charge density profile, which correlates electrical transduction signal, thus allowing structure. We also provide rules thumb optimization device more generally integration computationally driven approaches.

Language: Английский

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AGAPE (computAtional G-quadruplex Affinitiy PrEdiction): The first AI In-silico workflow for G-quadruplex binding affinity prediction.

bioRxiv (Cold Spring Harbor Laboratory), Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 15, 2024

ABSTRACT AGAPE (computAtional G-quadruplex Affinitiy PrEdiction) is an innovative machine learning (ML)-based workflow developed to predict the potential stabilization of small molecules by (G4) structures. G4s, especially prevalent in telomeres and oncogene promoters, represent promising therapeutic targets, yet designing selective binders remains challenging. This study, thus, addresses this gap implementing ML framework KNIME, specifically designed for ease use across scientific community. The integrates 5666 classical quantum chemical (QC) descriptors G4 ligands, enabling a comprehensive representation binding-relevant molecular features. Using data from G4LDB in-house collections, we created robust dataset 1217 compounds categorized Förster Resonance Energy Transfer (FRET) assays as ACTIVE or INACTIVE based on their capacity. Feature selection algorithms models, particularly XGBoost with Naïve Bayesian Random Forest classifiers, were employed achieve optimized prediction model accuracy close 90%. A consensus voting system among top-performing models further improved classification reliability. efficiently predicts stabilization, offers interpretability key interactions, provides scalable, accessible tool G4-focused drug discovery. lays foundation targeted development, enhancing ligand selectivity, expanding application AI chemoinformatics GRAPHICAL

Language: Английский

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Nitro Substituted Co(II), Ni(II) and Cu(II) Schiff Base Metal complexes: design, spectral analysis, antimicrobial and in-silico molecular docking investigation

BioMetals, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 23, 2024

Language: Английский

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