Peripherally “tertiary butyl ester” functionalized bipyridine cored dendrons: from synthesis and characterization to molecular dynamic simulation study

Raju, Liju; Nikkhah, Sousa Javan; Vandichel, Matthias; Rajkumar, Eswaran

doi:10.1039/d3nj00335c

Cited by 2 publications

(10 citation statements)

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“…Hence, these interactions assume a pivotal role in defining the performance of dendritic polymers . In order to comprehend the atomic-level structure and solvation characteristics of the novel coordination entities, we conducted all-atom molecular dynamics (MD) simulations following the protocols outlined in our previously published research . The simulation details are presented in the Supporting Data Section 2.…”

Section: Resultsmentioning

confidence: 99%

“…32,37,55,56 The detailed procedure is explained in our previous work. 32 The synthesis of RuG0, RuG1, and RuG2 involves the reaction between [Ru(bpy) 2 Cl 2 ]•xH 2 O and corresponding Gn-bpy (n = 0−2) ligands under an inert atmosphere. The obtained residue was purified by column chromatography to obtain [Ru(bpy) 2 (G0-bpy)]Cl 2 (RuG0), [Ru(bpy) 2 (G1-bpy)]Cl 2 (RuG1), and [Ru(bpy) 2 (G2-bpy)]-Cl 2 (RuG2) coordination entities.…”

Section: Resultsmentioning

confidence: 99%

“…48 The detailed experimental procedure and the characterizations of ligands (see Figure 1) are given in our previous report. 32 2.2. Synthesis of Ruthenium(II)-Cored Metallodendrons.…”

Section: Methodsmentioning

confidence: 99%

“…59 In order to comprehend the atomic-level structure and solvation characteristics of the novel coordination entities, we conducted all-atom molecular dynamics (MD) simulations following the protocols outlined in our previously published research. 32 The simulation details are presented in the Supporting Data Section 2. We examined the behavior, configuration, and size of the coordination entities in both DMSO and water by calculating parameters such as the radius of gyration (R g ) and solvent-accessible surface area (SASA) (see the Supporting Data Sections 2.1 and 2.2 for more details).…”

Section: Molecular Dynamics Studiesmentioning

confidence: 99%

“…We previously observed a similar solvent effect in our research involving ligands of different generations (G0-bpy, G1-bpy, G2-bpy). 32 We calculated the radial distribution function (RDF), g(r), between the dendrons and water as well as between the dendrons and DMSO. Both RDFs can be found in Supporting Data Figure S15a,b, respectively.…”

Section: Molecular Dynamics Studiesmentioning

confidence: 99%

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Anticancer Potential of Dendritic Poly(aryl ether)-Substituted Polypyridyl Ligand-Based Ruthenium(II) Coordination Entities

Raju,

Javan Nikkhah,

et al. 2023

ACS Appl. Bio Mater.

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This paper studies the anticancer potency of dendritic poly(aryl ether)-substituted polypyridyl ligand-based ruthenium(II) coordination entities. The dendritic coordination entities were successfully designed, synthesized, and characterized by different spectral methods such as Fourier transform infrared (FTIR), 1H and 13C− NMR, and mass spectrometry. Further, to understand the structure and solvation behavior of the coordination entities, we performed all-atom molecular dynamics (MD) simulations. The behavior, configuration, and size of the coordination entities in DMSO and water were studied by calculating the radius of gyration (R g) and solvent-accessible surface area (SASA). The MTT assay was used to assess the in vitro cytotoxicity of all of the coordination entities against cancerous A549 (lung cancer cells), MDA MB 231 (breast cancer cells), and HepG2 (liver cancer cells) and was found to be good with comparable IC50 values with respect to the standard drug cisplatin. The coordination entities exhibited dose dependence, and the highest activity was shown against HepG2 cell lines in comparison to the other cancer cell lines. In addition, fluorescence staining studies, such as AO/EB, DAPI, and cell death analysis by PI staining, were performed on the coordination entities to understand the apoptosis mechanism. Furthermore, reactive oxygen species (ROS) and mitochondrial membrane potential (MMP) assays confirmed apoptosis in cancer cells via the mitochondrial pathway. The DNA fragmentation assay was done followed by molecular docking analysis with DNA executed to strengthen and support the experimental observations.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

“…48 The detailed experimental procedure and the characterizations of ligands (see Figure 1) are given in our previous report. 32 2.2. Synthesis of Ruthenium(II)-Cored Metallodendrons.…”

Section: Methodsmentioning

confidence: 99%

Section: Molecular Dynamics Studiesmentioning

confidence: 99%

Section: Molecular Dynamics Studiesmentioning

confidence: 99%

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