Special Issue on Ruthenium Complexes

Drăguţan, Ileana; Drăguţan, Valerian; Demonceau, Albert

doi:10.3390/molecules22020255

Cited by 8 publications

(6 citation statements)

References 15 publications

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“…As an extension to the practical utility of this idea, we report the ensemble docking and dynamics of Ruthenium‐based organometallic inhibitor with staurosporine moiety which can be used as kinase inhibitor against malarial CDPKs. Ruthenium is considered the most promising transition metal for drug development and pharmaceutical values [20,21,62,63] . In the context of ruthenium‐based kinase inhibitors, Meggers and co‐workers have pioneered the development of potent and selective kinase inhibitors through the use of octahedral pyridocarbazole complexes mimicking the pan‐kinase inhibitor staurosporine [10] .…”

Section: Discussionmentioning

confidence: 99%

Exploring Ruthenium‐Based Organometallic Inhibitors against Plasmodium falciparum Calcium Dependent Kinase 2 (PfCDPK2): A Combined Ensemble Docking, QM/MM and Molecular Dynamics Study

2021

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Recent advances in the metal‐organic framework (MOF) have accelerated the discovery of novel metal‐based anticancer, antibacterial and antimalarial compounds. This is substantiated by many serendipitously discovered metals (Ru, Rh, and Ir) based inhibitors that established the importance of metal inserted into the known organic scaffold. Conversely, it is possible to design novel bioactive compounds by mimicking hypervalent carbon atoms by transition metals. This process can be facilitated by computational drug discovery by treating metal centres using optimized parameters that can be used for molecular docking and molecular dynamics simulations. Further, the method can be plugged with high computational power and refined algorithms to interpret chemical phenomena with atomic‐level insights. In the present work, we have demonstrated an approach for parameterizing three organometallic ligands (FLL, E52, and staurosporine) using MCPB.py. In particular, we report that E52 and FLL have a better shape complimentary and affinity compared to staurosporine identified inhibitor (staurosporine) against Calcium‐dependent protein kinases 2 (CDPK2). This study also revealed that a flexible approach (ensemble) outperforms the given target with dynamic movements. The calculated MM‐PBSA energies for staurosporine, FLL and E52 were −66.461±2.192, −67.182±1.971 and −91.339±2.745 kJ/mol, respectively.

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Section: Discussionmentioning

confidence: 99%

Exploring Ruthenium‐Based Organometallic Inhibitors against Plasmodium falciparum Calcium Dependent Kinase 2 (PfCDPK2): A Combined Ensemble Docking, QM/MM and Molecular Dynamics Study

2021

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“…As an extension to the practical utility of this idea, we report the ensemble docking and dynamics of Ruthenium-based organometallic inhibitor with staurosporine moiety which can be used as kinase inhibitor against malarial CDPKs. Ruthenium is considered as most promising transition metal for drug development and pharmaceutical values (Abid, Shamsi, & Azam, 2016;Dragutan, Dragutan, & Demonceau, 2017;Meier-Menches, Gerner, Berger, Hartinger, & Keppler, 2018;Meier et al, 2013). In the context of ruthenium-based kinase inhibitor, Meggers and co-workers have pioneered the development of potent and selective kinase inhibitors through the use of octahedral pyridocarbazole complexes mimicking the pan-kinase inhibitor staurosporine (Debreczeni et al, 2006).…”

Section: Conclusion and Discussionmentioning

confidence: 99%

Exploring Ruthenium-based organometallic inhibitors against Plasmodium Calcium Dependent Kinase 2 (PfCDPK2): a combined ensemble docking, QM paramterization and molecular dynamics study

Patel

Athar²,

Jha

2020

Preprint

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Recent advances in the metal-organic framework (MOF) have accelerated the discovery of novel metal-based anticancer, antibacterial and antimalarial compounds. This is substantiated by many serendipitously discovered metals (Ru, Rh, and Ir) based inhibitors that established the importance of metal inserted into the known organic scaffold. Conversely, it is possible to design novel bioactive compounds by mimicking hypervalent carbon atoms by transition metals. This process can be facilitated by computational drug discovery by treating metal center using optimized parameters that can be used for molecular docking and molecular dynamics simulations. Further, the method can be plugged with high computational power and refined algorithms to interpret chemical phenomena with atomic-level insights. In the present work, we have demonstrated an approach for parameterizing three organometallic ligands (FLL, E52, and staurosporine) using MCPB.py. In particular, we report that E52 and FLL have a better shape complimentary and affinity compared to staurosporine identified inhibitor (staurosporine) against Calcium-dependent protein kinases 2 (CDPK2). This study also revealed that a flexible approach (ensemble) outperforms for the given target with dynamic movements. The calculated MMPBSA energies for staurosporine, FLL and E52 were −66.461 ± 2.192, −67.182 ± 1.971 and −91.339 ± 2.745 kcal/mol respectively.

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“…In recent years, nanostructured systems including those based on metal ruthenium were actively studied for their higher reaction rate and selectivity for the main products [6][7][8][9][10]. Commonly used supports for FT catalysts are silica, alumina, zirconia, and titanium oxide [5,11,12].…”

Section: Introductionmentioning

confidence: 99%

Ruthenium-Loaded Halloysite Nanotubes as Mesocatalysts for Fischer–Tropsch Synthesis

et al. 2020

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Halloysite aluminosilicate nanotubes loaded with ruthenium particles were used as reactors for Fischer–Tropsch synthesis. To load ruthenium inside clay, selective modification of the external surface with ethylenediaminetetraacetic acid, urea, or acetone azine was performed. Reduction of materials in a flow of hydrogen at 400 °C resulted in catalysts loaded with 2 wt.% of 3.5 nm Ru particles, densely packed inside the tubes. Catalysts were characterized by N2-adsorption, temperature-programmed desorption of ammonia, transmission electron microscopy, X-ray fluorescence, and X-ray diffraction analysis. We concluded that the total acidity and specific morphology of reactors were the major factors influencing activity and selectivity toward CH4, C2–4, and C5+ hydrocarbons in the Fischer–Tropsch process. Use of ethylenediaminetetraacetic acid for ruthenium binding gave a methanation catalyst with ca. 50% selectivity to methane and C2–4. Urea-modified halloysite resulted in the Ru-nanoreactors with high selectivity to valuable C5+ hydrocarbons containing few olefins and a high number of heavy fractions (α = 0.87). Modification with acetone azine gave the slightly higher CO conversion rate close to 19% and highest selectivity in C5+ products. Using a halloysite tube with a 10–20-nm lumen decreased the diffusion limitation and helped to produce high-molecular-weight hydrocarbons. The extremely small C2–C4 fraction obtained from the urea- and azine-modified sample was not reachable for non-templated Ru-nanoparticles. Dense packing of Ru nanoparticles increased the contact time of olefins and their reabsorption, producing higher amounts of C5+ hydrocarbons. Loading of Ru inside the nanoclay increased the particle stability and prevented their aggregation under reaction conditions.

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Special Issue on Ruthenium Complexes

Cited by 8 publications

References 15 publications

Exploring Ruthenium‐Based Organometallic Inhibitors against Plasmodium falciparum Calcium Dependent Kinase 2 (PfCDPK2): A Combined Ensemble Docking, QM/MM and Molecular Dynamics Study

Exploring Ruthenium‐Based Organometallic Inhibitors against Plasmodium falciparum Calcium Dependent Kinase 2 (PfCDPK2): A Combined Ensemble Docking, QM/MM and Molecular Dynamics Study

Exploring Ruthenium-based organometallic inhibitors against Plasmodium Calcium Dependent Kinase 2 (PfCDPK2): a combined ensemble docking, QM paramterization and molecular dynamics study

Ruthenium-Loaded Halloysite Nanotubes as Mesocatalysts for Fischer–Tropsch Synthesis

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