Curcumin derivatives and Aβ-fibrillar aggregates: An interactions’ study for diagnostic/therapeutic purposes in neurodegenerative diseases

Orteca, Giulia; Tavanti, Francesco; Bednarikova, Zuzana; Gažová, Zuzana; Rigillo, Giovanna; Imbriano, Carol; Basile, Valentina; Asti, Mattia; Rigamonti, Luca; Saladini, Monica; Ferrari, Érika; Menziani, Maria Cristina

doi:10.1016/j.bmc.2018.07.027

Cited by 29 publications

(16 citation statements)

References 68 publications

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“…This ligand is similar in the size and number of π-rings to EGCG and, in agreement with our finding, gives rise to a coulombic interaction with the amine group of Q15 and to the π-π interaction with F19. Overall, the results confirm the nonspecificity of the CUR and EGCG binding previously observed by both experimental [24,33,39] and computational studies [40].…”

Section: Ligand-aβ Monomer Interactionssupporting

confidence: 89%

“…REST simulations follow the same rules of standard REMD simulations, where, in each given timestep, the replicas are exchanged in temperatures if they satisfy the detailed balance condition, which preserves the Boltzmann distribution at each temperature. REST has the advantage, with respect to REMD, to employ less replicas (four to five times less) without compromising the temperature range or the efficiency of the random walk [40,46].…”

Section: Molecules No Ligandsmentioning

confidence: 99%

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Insights into the Effect of Curcumin and (–)-Epigallocatechin-3-Gallate on the Aggregation of Aβ(1–40) Monomers by Means of Molecular Dynamics

Tavanti

Pedone

Menziani

2020

IJMS

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In this study, we compared the effects of two well-known natural compounds on the early step of the fibrillation process of amyloid-β (1–40), responsible for the formation of plaques in the brains of patients affected by Alzheimer’s disease (AD). The use of extensive replica exchange simulations up to the µs scale allowed us to characterize the inhibition activity of (–)-epigallocatechin-3-gallate (EGCG) and curcumin (CUR) on unfolded amyloid fibrils. A reduced number of β-strands, characteristic of amyloid fibrils, and an increased distance between the amino acids that are responsible for the intra- and interprotein aggregations are observed. The central core region of the amyloid-β (Aβ(1–40)) fibril is found to have a high affinity to EGCG and CUR due to the presence of hydrophobic residues. Lastly, the free binding energy computed using the Poisson Boltzmann Surface Ares suggests that EGCG is more likely to bind to unfolded Aβ(1–40) fibrils and that this molecule can be a good candidate to develop new and more effective congeners to treat AD.

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Section: Ligand-aβ Monomer Interactionssupporting

confidence: 89%

Section: Molecules No Ligandsmentioning

confidence: 99%

Insights into the Effect of Curcumin and (–)-Epigallocatechin-3-Gallate on the Aggregation of Aβ(1–40) Monomers by Means of Molecular Dynamics

Tavanti

Pedone

Menziani

2020

IJMS

Self Cite

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“…Curcumin has a symmetric chemical structure, with two ferulic acid ( 5 ) subunits internalized in its framework and the literature is rich in reports of its potent anti-inflammatory, antioxidant, cytoprotective and ability to modulate several different cellular processes. These sets of biological properties have been considered as potentially useful towards chronic diseases such as cancer, NDs, hepatic disorders and autoimmune diseases [ 130 , 131 ].…”

Section: Molecular Hybrids Designed As Prototypes Of Drug Candidates mentioning

confidence: 99%

Molecular Hybridization as a Tool in the Design of Multi-target Directed Drug Candidates for Neurodegenerative Diseases

Gontijo

Viegas

Ortiz

et al. 2020

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Neurodegenerative Diseases (NDs) are progressive multifactorial neurological pathologies related to neuronal impairment and functional loss from different brain regions. Currently, no effective treatments are available for any NDs, and this lack of efficacy has been attributed to the multitude of interconnected factors involved in their pathophysiology. In the last two decades, a new approach for the rational design of new drug candidates, also called multitarget-directed ligands (MTDLs) strategy, has emerged and has been used in the design and for the development of a variety of hybrid compounds capable to act simultaneously in diverse biological targets. Based on the polypharmacology concept, this new paradigm has been thought as a more secure and effective way for modulating concomitantly two or more biochemical pathways responsible for the onset and progress of NDs, trying to overcome low therapeutical effectiveness. As a complement to our previous review article (Curr. Med. Chem. 2007, 14 (17), 1829-1852. https://doi.org/10.2174/092986707781058805), herein we aimed to cover the period from 2008 to 2019 and highlight the most recent advances of the exploitation of Molecular Hybridization (MH) as a tool in the rational design of innovative multifunctional drug candidate prototypes for the treatment of NDs, specially focused on AD, PD, HD and ALS.

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“…More specifically, they can act on specific pathways depending on the pathology studied. In Alzheimer's disease curcumin is able to interfere with Aβ fibrils and aggregates exerting and depolymerizing activity and to inhibit the phosphorylation of tau protein (Orteca et al., 2018). Another remarkable action of curcuminoids is their ability to protect the skin against various aggressions.…”

Section: Biological Activitiesmentioning

confidence: 99%

Evaluation of the status quo of polyphenols analysis: Part I—phytochemistry, bioactivity, interactions, and industrial uses

Sanches-Silva

Reboredo‐Rodríguez

Süntar

et al. 2020

Comp Rev Food Sci Food Safe

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Phytochemicals, especially polyphenols, are gaining more attention from both the scientific community and food, pharmaceutical, and cosmetics industries due to their implications in human health. In this line, lately new applications have emerged, and of great importance is the selection of accurate and reliable analytical methods for better evaluation of the quality of the end-products, which depends on diverse process variables as well as on the matrices and on the physicochemical properties of different polyphenols. The first of a two-part review on polyphenols will address the phytochemistry and biological activities of different classes of polyphenols including flavonoids, lignans and flavanolignans, stilbenoids, tannins, curcuminoids, and coumarins. Moreover, the possible interactions of polyphenols and current and potential industrial applications of polyphenols are discussed. K E Y W O R D S bioactivity, flavonoid, industrial uses, phytochemistry, plant-based food, polyphenol, possible interactions How to cite this article: Silva AS, Reboredo-Rodríguez P, Süntar I, et al. Evaluation of the status quo of polyphenols analysis: part iphytochemistry, bioactivity, interactions and industrial uses.

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Curcumin derivatives and Aβ-fibrillar aggregates: An interactions’ study for diagnostic/therapeutic purposes in neurodegenerative diseases

Cited by 29 publications

References 68 publications

Insights into the Effect of Curcumin and (–)-Epigallocatechin-3-Gallate on the Aggregation of Aβ(1–40) Monomers by Means of Molecular Dynamics

Insights into the Effect of Curcumin and (–)-Epigallocatechin-3-Gallate on the Aggregation of Aβ(1–40) Monomers by Means of Molecular Dynamics

Molecular Hybridization as a Tool in the Design of Multi-target Directed Drug Candidates for Neurodegenerative Diseases

Evaluation of the status quo of polyphenols analysis: Part I—phytochemistry, bioactivity, interactions, and industrial uses

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