Angela De Simone
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View article: Hit Identification and Functional Validation of Novel Dual Inhibitors of HDAC8 and Tubulin Identified by Combining Docking and Molecular Dynamics Simulations
Hit Identification and Functional Validation of Novel Dual Inhibitors of HDAC8 and Tubulin Identified by Combining Docking and Molecular Dynamics Simulations Open
Chromatin organization, which is under the control of histone deacetylases (HDACs), is frequently deregulated in cancer cells. Amongst HDACs, HDAC8 plays an oncogenic role in different neoplasias by acting on both histone and non-histone s…
View article: Design of Experiments and Optimization of Monacolin K Green Extraction from Red Yeast Rice by Ultra-High-Performance Liquid Chromatography
Design of Experiments and Optimization of Monacolin K Green Extraction from Red Yeast Rice by Ultra-High-Performance Liquid Chromatography Open
Monacolin K (MK), in red yeast rice (RYR) in the forms of lactone (LMK) and hydroxy acid (AMK), is known for its anti-hypercholesterolemic activity. Under the rising demand for natural bioactive molecules, we present a green ultrasound-ass…
View article: Stepwise Structural Simplification of the Dihydroxyanthraquinone Moiety of a Multitarget Rhein-Based Anti-Alzheimer Lead to Improve Drug Metabolism and Pharmacokinetic Properties
Stepwise Structural Simplification of the Dihydroxyanthraquinone Moiety of a Multitarget Rhein-Based Anti-Alzheimer Lead to Improve Drug Metabolism and Pharmacokinetic Properties Open
Multitarget compounds have emerged as promising drug candidates to cope with complex multifactorial diseases, like Alzheimer’s disease (AD). Most multitarget compounds are designed by linking two pharmacophores through a tether chain (link…
View article: First in Class Dual Non-ATP-Competitive Glycogen Synthase Kinase 3β/Histone Deacetylase Inhibitors as a Potential Therapeutic to Treat Alzheimer’s Disease
First in Class Dual Non-ATP-Competitive Glycogen Synthase Kinase 3β/Histone Deacetylase Inhibitors as a Potential Therapeutic to Treat Alzheimer’s Disease Open
Despite recent FDA approvals, Alzheimer's disease (AD) still represents an unmet medical need. Among the different available therapeutic approaches, the development of multitarget molecules represents one of the most widely pursued. In thi…
View article: Phenolic and Antioxidant Characterization of Fruit By-Products for Their Nutraceuticals and Dietary Supplements Valorization under a Circular Bio-Economy Approach
Phenolic and Antioxidant Characterization of Fruit By-Products for Their Nutraceuticals and Dietary Supplements Valorization under a Circular Bio-Economy Approach Open
Agri-food by-products, obtained as waste from the food industry, negatively impact the global economy and the environment. In order to valorize waste materials from fruit juices and tomato sauces as upcycled materials rich in health-promot…
View article: Integrating a quinone substructure into histone deacetylase inhibitors to cope with Alzheimer's disease and cancer
Integrating a quinone substructure into histone deacetylase inhibitors to cope with Alzheimer's disease and cancer Open
Rationally designed quinone-based histone deacetylase inhibitors have been characterized in vitro , showing potential against two of the most devastating diseases of the 21st century.
View article: Safety issues in nutraceutical exploitation of Chlorella vulgaris, Arthrospira Platensis and Scenedesmus sp. microalgae
Safety issues in nutraceutical exploitation of Chlorella vulgaris, Arthrospira Platensis and Scenedesmus sp. microalgae Open
Microalgae contain many bioactive compounds, which may be exploited in food and nutraceutical fields. Bisphenol A (BPA) is a contaminant in microalgae that may be released from polymeric plastics. Since it is responsible for toxic effects …
View article: PROTAC-Induced Glycogen Synthase Kinase 3β Degradation as a Potential Therapeutic Strategy for Alzheimer’s Disease
PROTAC-Induced Glycogen Synthase Kinase 3β Degradation as a Potential Therapeutic Strategy for Alzheimer’s Disease Open
Glycogen synthase kinase 3β (GSK-3β) is a serine/threonine kinase and an attractive therapeutic target for Alzheimer's disease. Based on proteolysis-targeting chimera (PROTAC) technology, a small set of novel GSK-3β degraders was designed …
View article: Natural products as novel scaffolds for the design of glycogen synthase kinase 3β inhibitors
Natural products as novel scaffolds for the design of glycogen synthase kinase 3β inhibitors Open
Structurally modification of natural scaffolds is a proven approach taking advantage of their pharmacological characteristics. Indeed, whatever the strategy adopted is and, despite the limitations associated with the structural complexity …
View article: Combined Methodologies for Determining In Vitro Bioavailability of Drugs and Prediction of In Vivo Bioequivalence From Pharmaceutical Oral Formulations
Combined Methodologies for Determining In Vitro Bioavailability of Drugs and Prediction of In Vivo Bioequivalence From Pharmaceutical Oral Formulations Open
With the aim of developing an in vitro model for the bioavailability (BA) prediction of drugs, we focused on the study of levonorgestrel (LVN) released by 1.5 mg generic and brand-name tablets. The developed method consisted in combining a…
View article: (±)-<b>BIGI-3h</b>: Pentatarget-Directed Ligand combining Cholinesterase, Monoamine Oxidase, and Glycogen Synthase Kinase 3β Inhibition with Calcium Channel Antagonism and Antiaggregating Properties for Alzheimer’s Disease
(±)-<b>BIGI-3h</b>: Pentatarget-Directed Ligand combining Cholinesterase, Monoamine Oxidase, and Glycogen Synthase Kinase 3β Inhibition with Calcium Channel Antagonism and Antiaggregating Properties for Alzheimer’s Disease Open
Multitarget-directed ligands (MTDLs) are considered a promising therapeutic strategy to address the multifactorial nature of Alzheimer's disease (AD). Novel MTDLs have been designed as inhibitors of human acetylcholinesterases/butyrylcholi…
View article: Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice
Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice Open
The combination of the scaffolds of the cholinesterase inhibitor huprine Y and the antioxidant capsaicin results in compounds with nanomolar potencies toward human acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) that retain or…
View article: Glycogen Synthase Kinase 3β: A New Gold Rush in Anti-Alzheimer’s Disease Multitarget Drug Discovery?
Glycogen Synthase Kinase 3β: A New Gold Rush in Anti-Alzheimer’s Disease Multitarget Drug Discovery? Open
Alzheimer's disease (AD), like other multifactorial diseases, is the result of a systemic breakdown of different physiological networks. As result, several lines of evidence suggest that it could be more efficiently tackled by molecules di…
View article: Centrally Active Multitarget Anti-Alzheimer Agents Derived from the Antioxidant Lead CR-6
Centrally Active Multitarget Anti-Alzheimer Agents Derived from the Antioxidant Lead CR-6 Open
Oxidative stress is a major pathogenic factor in Alzheimer's disease, but it should not be tackled alone rather together with other key targets to derive effective treatments. The combination of the scaffold of the polar antioxidant lead 7…
View article: Pyridinylimidazoles as GSK3β Inhibitors: The Impact of Tautomerism on Compound Activity via Water Networks
Pyridinylimidazoles as GSK3β Inhibitors: The Impact of Tautomerism on Compound Activity via Water Networks Open
Glycogen synthase kinase-3β (GSK3β) is involved in many pathological conditions and represents an attractive drug target. We previously reported dual GSK3β/p38α mitogen-activated protein kinase inhibitors and identified N-(4-(4-(4-fluoroph…
View article: Synthesis, In Vitro Profiling, and In Vivo Efficacy Studies of a New Family of Multitarget Anti-Alzheimer Compounds
Synthesis, In Vitro Profiling, and In Vivo Efficacy Studies of a New Family of Multitarget Anti-Alzheimer Compounds Open
Simultaneous modulation of several targets or pathological events with a key pathogenic role isa promising strategy to tackle thus far difficult-to-cure or incurable multifactorial diseases [...]
View article: Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks
Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks Open
Data related to publication: Heider et al.: Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks. The files include: 1) Output conformations of the QM Tautomer & Conformation Predictor …
View article: Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks
Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks Open
Data related to publication: Heider et al.: Pyridinylimidazoles as GSK3β inhibitors: the impact of tautomerism on compound activity via water networks. The files include: 1) Output conformations of the QM Tautomer & Conformation Predictor …
View article: Correction to “Discovery of the First-in-Class GSK-3β/HDAC Dual Inhibitor as Disease-Modifying Agent To Combat Alzheimer’s Disease”
Correction to “Discovery of the First-in-Class GSK-3β/HDAC Dual Inhibitor as Disease-Modifying Agent To Combat Alzheimer’s Disease” Open
The original version of this Letter contains an error in Figure 5, concerning an experiment performed at University of Bologna, which shows the effect of the tested compounds on microglial activation. In the incorrect published Figure 5, t…
View article: Investigating in Vitro Amyloid Peptide 1–42 Aggregation: Impact of Higher Molecular Weight Stable Adducts
Investigating in Vitro Amyloid Peptide 1–42 Aggregation: Impact of Higher Molecular Weight Stable Adducts Open
The self-assembly of amyloid peptides (Aβ), in particular Aβ1-42, into oligomers and fibrils is one of the main pathological events related to Alzheimer's disease. Recent studies have demonstrated the ability of carbon monoxide-releasing m…