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International Journal of Molecular Sciences, Volume 25, Issue 2

January-2 2024 - 678 articles

Cover Story: The dopamine D4 receptor (D4R) is a promising therapeutic target for widespread diseases, driving the search for novel agonists and antagonists. Using dynamic network analysis and a fragment molecular orbital with pair interaction energy decomposition analysis scheme, the binding behaviors, dynamics, and energies for D4R agonists and antagonists were explored. We identified a strong salt bridge with the D3.32 initiating inhibition of the D4 receptor; this mechanism is shared with the agonists. However, the agonists induce receptor conformational changes through interaction with cysteine C3.36, suggesting an alternative activation pathway. The energy calculations reveal that the antagonists exhibit repulsive interactions with S5.46, distinguishing them from the agonists. View this paper
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Articles (678)

  • Article
  • Open Access
3 Citations
2,729 Views
22 Pages

22 January 2024

The molecular mechanism involved in chickpea (Cicer arietinum L.) resistance to the necrotrophic fungal pathogen Ascochyta rabiei is not well documented. A. rabiei infection can cause severe damage in chickpea, resulting in significant economic losse...

  • Article
  • Open Access
17 Citations
5,570 Views
30 Pages

Comparative Structure-Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor

  • Fady Baselious,
  • Sebastian Hilscher,
  • Dina Robaa,
  • Cyril Barinka,
  • Mike Schutkowski and
  • Wolfgang Sippl

22 January 2024

HDAC11 is a class IV histone deacylase with no crystal structure reported so far. The catalytic domain of HDAC11 shares low sequence identity with other HDAC isoforms, which makes conventional homology modeling less reliable. AlphaFold is a machine l...

  • Review
  • Open Access
8 Citations
8,029 Views
26 Pages

Systemic Antibiotic Use in Acute Irreversible Pulpitis: Evaluating Clinical Practices and Molecular Insights

  • Shahnawaz Khijmatgar,
  • Gionata Bellucci,
  • Luca Creminelli,
  • Giulia Margherita Tartaglia and
  • Margherita Tumedei

22 January 2024

This scoping review systematically evaluates the use of systemic antibiotics in treating acute irreversible pulpitis, integrating clinical practice patterns with recent molecular insights. We analyzed clinical evidence on antibiotic prescription tren...

  • Review
  • Open Access
39 Citations
7,880 Views
31 Pages

22 January 2024

The storage and transfer of energy require a safe technology to mitigate the global environmental issues resulting from the massive application of fossil fuels. Fuel cells have used hydrogen as a clean and efficient energy source. Nevertheless, the s...

  • Article
  • Open Access
3 Citations
2,414 Views
19 Pages

MicroRNA Profiling of the Inflammatory Response after Early and Late Asthmatic Reaction

  • Ruth P. Duecker,
  • Oguzhan Alemdar,
  • Andreas Wimmers,
  • Lucia Gronau,
  • Andreas G. Chiocchetti,
  • Eva M. Valesky,
  • Helena Donath,
  • Jordis Trischler,
  • Katharina Blumchen and
  • Stefan Zielen
  • + 1 author

22 January 2024

A high proportion of house dust mite (HDM)-allergic asthmatics suffer from both an early asthmatic reaction (EAR) and a late asthmatic reaction (LAR) which follows it. In these patients, allergic inflammation is more relevant. MiRNAs have been shown...

  • Article
  • Open Access
4 Citations
3,438 Views
17 Pages

Comprehensive Analysis of 1-Year-Old Female Apolipoprotein E-Deficient Mice Reveals Advanced Atherosclerosis with Vulnerable Plaque Characteristics

  • Sotirios Kotsovilis,
  • Maria Salagianni,
  • Aimilia Varela,
  • Constantinos H. Davos,
  • Ioanna E. Galani and
  • Evangelos Andreakos

22 January 2024

Apolipoprotein E-knockout (Apoe-/-) mice constitute the most widely employed animal model of atherosclerosis. Deletion of Apoe induces profound hypercholesterolemia and promotes the development of atherosclerosis. However, despite its widespread use,...

  • Article
  • Open Access
3 Citations
3,026 Views
28 Pages

22 January 2024

Studying the initial molecular mechanisms of the pathogenesis of Parkinson’s disease (PD), primarily in the nigrostriatal dopaminergic system, is one of the priorities in neurology. Of particular interest is elucidating these mechanisms in the...

  • Article
  • Open Access
3 Citations
3,175 Views
18 Pages

Differential Ability of Spike Protein of SARS-CoV-2 Variants to Downregulate ACE2

  • Yosuke Maeda,
  • Mako Toyoda,
  • Takeo Kuwata,
  • Hiromi Terasawa,
  • Umiru Tokugawa,
  • Kazuaki Monde,
  • Tomohiro Sawa,
  • Takamasa Ueno and
  • Shuzo Matsushita

22 January 2024

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent of coronavirus disease 19 (COVID-19) and employs angiotensin-converting enzyme 2 (ACE2) as the receptor. Although the expression of ACE2 is crucial for cellular entry...

  • Article
  • Open Access
3 Citations
2,407 Views
12 Pages

The Risk Function of Breast and Ovarian Cancers in the Avrami–Dobrzyński Cellular Phase-Transition Model

  • Anna Zawadzka,
  • Beata Brzozowska,
  • Anna Matyjanka,
  • Michał Mikula,
  • Joanna Reszczyńska,
  • Adrianna Tartas and
  • Krzysztof W. Fornalski

22 January 2024

Specifying the role of genetic mutations in cancer development is crucial for effective screening or targeted treatments for people with hereditary cancer predispositions. Our goal here is to find the relationship between a number of cancerogenic mut...

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Int. J. Mol. Sci. - ISSN 1422-0067