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Pharmaceuticals
Special Issues
Neurodegenerative Disorders: Computer – Aided Drug Design, Еxperimental Аpproaches and Mechanisms
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Neurodegenerative Disorders: Computer – Aided Drug Design, Еxperimental Аpproaches and Mechanisms

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (20 February 2025) | Viewed by 2204

Special Issue Editors

Prof. Dr. Mariyana Atanasova

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Guest Editor
Department of Chemistry, Faculty of Pharmacy, Medical University of Sofia, 2 Dunav st., 1000 Sofia, Bulgaria
Interests: drug design; molecular docking; molecular dynamics; Alzheimer’s disease; immunoinformatics
Special Issues, Collections and Topics in MDPI journals
Dr. Rumyana Simeonova

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Guest Editor
Department of Pharmacology, Pharmacotherapy and Toxicology, Faculty of Pharmacy, Medical University of Sofia, 1000 Sofia, Bulgaria
Interests: antioxidants; antioxidant activity; lipid peroxidation; oxidative stress; reactive oxygen species
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The global impact of neurodegenerative disorders increases every year. Therefore, the need for novel drugs, therapies and prevention is urgent. This Special Issue aims to focus on the application of all available and novel methods, analyses and approaches, including in silico, in vitro, in vivo, ex vivo, etc., in the field of neurodegenerative diseases. We welcome original articles and reviews applying these methods for the identification and development of promising drug candidates, as well as for any intimate mechanism of action or new hypothesis in the battle with neurodegenerative disorders.

Dr. Mariyana Atanasova
Dr. Rumyana Simeonova
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceuticals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • neurodegenerative disorders
  • drug design
  • molecular docking
  • Alzheimer’s disease
  • pharmacological mechanism

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Published Papers (2 papers)

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Review

40 pages, 1048 KiB  
Review
Antidiabetic GLP-1 Receptor Agonists Have Neuroprotective Properties in Experimental Animal Models of Alzheimer’s Disease
by Melinda Urkon, Elek Ferencz, József Attila Szász, Monica Iudita Maria Szabo, Károly Orbán-Kis, Szabolcs Szatmári and Előd Ernő Nagy
Pharmaceuticals 2025, 18(5), 614; https://doi.org/10.3390/ph18050614 - 23 Apr 2025
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Abstract
In addition to the classically accepted pathophysiological features of Alzheimer’s disease (AD), increasing attention is paid to the role of the insulin-resistant state of the central nervous system. Glucagon-like peptide-1 receptor (GLP-1R) agonism demonstrated neuroprotective consequences by mitigating neuroinflammation and oxidative damage. The [...] Read more.
In addition to the classically accepted pathophysiological features of Alzheimer’s disease (AD), increasing attention is paid to the role of the insulin-resistant state of the central nervous system. Glucagon-like peptide-1 receptor (GLP-1R) agonism demonstrated neuroprotective consequences by mitigating neuroinflammation and oxidative damage. The present review aims to offer a comprehensive overview of the neuroprotective properties of GLP-1R agonists (GLP-1RAs), with a particular focus on experimental animal models of AD. Ameliorated amyloid-β plaque and neurofibrillary tangle formation and deposition following exenatide, liraglutide, and lixisenatide treatment was confirmed in several models. The GLP-1RAs studied alleviated central insulin resistance, as evidenced by the decreased serine phosphorylation of insulin receptor substrate 1 (IRS-1) and restored downstream phosphoinositide 3-kinase/RAC serine/threonine–protein kinase (PI3K/Akt) signaling. Furthermore, the GLP-1RAs influenced multiple mitogen-activated protein kinases (extracellular signal-regulated kinase: ERK; c-Jun N-terminal kinase: JNK, p38) positively and suppressed glycogen synthase kinase 3 (GSK-3β) hyperactivation. A lower proportion of reactive microglia and astrocytes was associated with better neuronal preservation following their administration. Finally, restoration of cognitive functions, particularly spatial memory, was also observed for semaglutide and dulaglutide. GLP-1RAs, therefore, hold promising disease-modifying potential in the management of AD. Full article
(This article belongs to the Special Issue Neurodegenerative Disorders: Computer – Aided Drug Design, Еxperimental Аpproaches and Mechanisms)
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Graphical abstract

31 pages, 1450 KiB  
Review
Small-Molecule Inhibitors of Amyloid Beta: Insights from Molecular Dynamics—Part A: Endogenous Compounds and Repurposed Drugs
by Mariyana Atanasova
Pharmaceuticals 2025, 18(3), 306; https://doi.org/10.3390/ph18030306 - 23 Feb 2025
Viewed by 1180
Abstract
The amyloid hypothesis is the predominant model of Alzheimer’s disease (AD) pathogenesis, suggesting that amyloid beta (Aβ) peptide is the primary driver of neurotoxicity and a cascade of pathological events in the central nervous system. Aβ aggregation into oligomers and deposits triggers various [...] Read more.
The amyloid hypothesis is the predominant model of Alzheimer’s disease (AD) pathogenesis, suggesting that amyloid beta (Aβ) peptide is the primary driver of neurotoxicity and a cascade of pathological events in the central nervous system. Aβ aggregation into oligomers and deposits triggers various processes, such as vascular damage, inflammation-induced astrocyte and microglia activation, disrupted neuronal ionic homeostasis, oxidative stress, abnormal kinase and phosphatase activity, tau phosphorylation, neurofibrillary tangle formation, cognitive dysfunction, synaptic loss, cell death, and, ultimately, dementia. Molecular dynamics (MD) is a powerful structure-based drug design (SBDD) approach that aids in understanding the properties, functions, and mechanisms of action or inhibition of biomolecules. As the only method capable of simulating atomic-level internal motions, MD provides unique insights that cannot be obtained through other techniques. Integrating experimental data with MD simulations allows for a more comprehensive understanding of biological processes and molecular interactions. This review summarizes and evaluates MD studies from the past decade on small molecules, including endogenous compounds and repurposed drugs, that inhibit amyloid beta. Furthermore, it outlines key considerations for future MD simulations of amyloid inhibitors, offering a potential framework for studies aimed at elucidating the mechanisms of amyloid beta inhibition by small molecules. Full article
(This article belongs to the Special Issue Neurodegenerative Disorders: Computer – Aided Drug Design, Еxperimental Аpproaches and Mechanisms)
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