A palladium(II) complex with the Schiff base 4-chloro-2-(N-ethyliminomethyl)-phenol: Synthesis, structural characterization, and in vitro and in silico biological activity studies

Zianna, Ariadni; Geromichalos, George D.; Pekou, Anna; Hatzidimitriou, Antonios G.; Coutouli‐Argyropoulou, Evdoxia; Lalia‐Kantouri, Maria; Pantazaki, Αnastasia A.; Psomas, George

doi:10.1016/j.jinorgbio.2019.110792

Cited by 34 publications

(12 citation statements)

References 116 publications

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“…Molecular coupling and the study of the chemical structure of molecules are successful strategies to obtain a configuration of new drugs (Ferreira et al, 2005). Zianna et. al (2019) demonstrated an agreement between in vitro and silica studies, when evaluating the bacterial activity of the complex formed by the compound Paladium (II) and the Schiff base.…”

Section: Resultsmentioning

confidence: 99%

In silico screening of brazilian semiarid compounds to identify potential drugs with glucocorticoid receptor interaction

Filho¹,

Lima²,

Cedro³

et al. 2020

RSD

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The glucocorticoid receptor regulates the anti-inflammatory response, and prevents transcription of anti-inflammatory substances such as nuclear factor kB and lipocortin-1, IL-2, IL-6, TNF and prostaglandins. Thus, a search for new molecules with potential interaction with the glucocorticoid receptor is an interesting strategy for the treatment of inflammatory diseases. Virtual screening has proven to be a viable tool for discovering new products at lower cost and practicality. Thus, the aim of this study is to identify and evaluate brazilian semiarid compounds with anti-inflammatory potential with glucocorticoid receptor action through molecular coupling. Protein selection was performed by searching the 3D structure database, Protein Data Bank. A total of 382 semi-arid molecules available in the ZINC database of State University of Feira de Santana (UEFS) were used. Molecular docking was performed using Autodock Vina and as interaction clouds analyzed by the Discovery Studio Visualizer program. Mometasone furoate shows a binding energy of -12.7 Kcal.mol-1. A ZINC 69481862 molecule fits Lipinski and Veber rules, however, the best interaction was the ZINC 69482012 molecule, evidenced by the binding energy -11.2 Kcal.mol-1. Analyses of intermolecular interactions have shown that Van der Waals interactions and electrostatic bonds are crucial for the binding of the molecule at the receptor's active site. It is necessary to test in vitro to verify the viability and toxicity of the potential drug.

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Section: Resultsmentioning

confidence: 99%

In silico screening of brazilian semiarid compounds to identify potential drugs with glucocorticoid receptor interaction

Filho¹,

Lima²,

Cedro³

et al. 2020

RSD

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show abstract

“…The molecular docking simulation was performed in project leader of the BioMedCAChe 7.5 computer-aided chemistry software package, which is part of the CAChe package (CAChe WorkSystem Pro version 7.5.0.85, Fujitsu Co. Ltd., Tokyo, Japan), according to a previously published paper. 50 The PyMol Molecular Graphics System (Schrodinger, LLC. version 1.8.2.0, www.pymol.org) was used to visualize the molecules and analyze the results of the docking and to construct the molecular models.…”

Section: Methodsmentioning

confidence: 99%

Interaction of ZnO Nanostructures with Proteins: In Vitro Fibrillation/Antifibrillation Studies and in Silico Molecular Docking Simulations

Giannousi

Geromichalos

Kakolyri

et al. 2020

ACS Chem. Neurosci.

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Protein amyloidosis is related to many neurological disorders. Nanoparticles (NPs) due to their small size have the potential to modulate the protein monomers/oligomers assembly into fibril forms, as well as the disaggregation of preformed fibrils. Herein, we have synthesized ZnO nanoflowers and polyol-coated ZnO NPs of relatively small size (40 nm) with cylindrical shape, through solvothermal and microwave-assisted routes. The effect of the different morphology of nanostructures on the fibrillation/antifibrillation process was monitored in bovine serum albumin (BSA) and human insulin (HI) by fluorescence Thioflavin T (ThT) measurements. Although both nanomaterials affected the amyloid formation mechanism as well as their disaggregation, ZnO nanoflowers with their sharp edges exhibited the greatest amyloid degradation rate in both model proteins (73% and 35%, respectively) and inhibited the most the insulin fibril growth, while restrained also the fibrillation process in the case of albumin solution. In order to explain the described in vitro activity of ZnO nanostructures, we adopted in silico molecular docking studies on the crystal structure of BSA and HI. The binding energy of ZnO NPs was found lower for BSA (-5.44), highlighting their ability to act as catalysts in the fibrillation process of albumin monomers.

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“…10). The molecular docking results with DNA show that these coordination compounds also interact in the minor groove [20,60,63,[65][66][67][68][69]. Although the van der Waals contacts appear to be pivotal for the interaction with this groove, hydrogen bonding with nucleobases seems to be important for the stabilization into the domain [69].…”

Section: Molecular Dockingmentioning

confidence: 99%

DNA-interacting properties of two analogous square-planar cis-chlorido complexes: copper versus palladium

et al. 2021

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Two square-planar coordination compounds, namely [Cu(CPYA)Cl2] (1) and [Pd(CPYA)Cl2] (2), were prepared from the ligand 4-chloro-N-(pyridin-2-ylmethyl)aniline (CPYA) and two chloride salts, and were fully characterized, including by X-ray diffraction. Spectroscopic, electrophoretic and AFM studies revealed that the two isostructural compounds were interacting differently with DNA. In both cases, the initial interaction involves electrostatic contacts of the CPYA ligand in the minor groove (as suggested by molecular docking), but subsequent strong binding occurs with the palladium(II) complex 2, whereas the binding with the copper complex 1 is weaker and concentration dependent. The strong binding of 2 eventually leads to the cleavage of the double strand and the redox activity of 1 allows to oxidatively cleave the biomolecule. Graphic abstract

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A palladium(II) complex with the Schiff base 4-chloro-2-(N-ethyliminomethyl)-phenol: Synthesis, structural characterization, and in vitro and in silico biological activity studies

Cited by 34 publications

References 116 publications

In silico screening of brazilian semiarid compounds to identify potential drugs with glucocorticoid receptor interaction

In silico screening of brazilian semiarid compounds to identify potential drugs with glucocorticoid receptor interaction

Interaction of ZnO Nanostructures with Proteins: In Vitro Fibrillation/Antifibrillation Studies and in Silico Molecular Docking Simulations

DNA-interacting properties of two analogous square-planar cis-chlorido complexes: copper versus palladium

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