Molecular and Cellular Modeling

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SEEK ID: https://publications.h-its.org/projects/10

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Research Group created: 7th Nov 2017

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Showing 5 out of a possible 12 People Advanced People list for this Research Group with search and filtering

Christina Athanasiou

Research Groups: Molecular and Cellular Modeling

Institutions: Heidelberg Institute for Theoretical Studies

https://orcid.org/0000-0003-2973-3550

Giulia D'Arrigo

Research Groups: Molecular and Cellular Modeling

Institutions: Heidelberg Institute for Theoretical Studies

Manuel Glaser

Research Groups: Molecular and Cellular Modeling

Institutions: Heidelberg Institute for Theoretical Studies

Xiaoming Hu

: inactive since 2021-06-13

Research Groups: Scientific Databases and Visualisation, Computational Molecular Evolution, Physics of Stellar Objects, Molecular and Cellular Modeling, Molecular Biomechanics, Astroinformatics, Groups and Geometry, Playground, Computational Carbon Chemistry, Data Mining and Uncertainty Quantification, Computational Statistics, SIMPLAIX

Institutions: Heidelberg Institute for Theoretical Studies, Heidelberg University

Goutam Mukherjee

Research Groups: Molecular and Cellular Modeling

Institutions: Heidelberg Institute for Theoretical Studies

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Heidelberg Institute for Theoretical Studies

Country: Germany

City: Heidelberg

Web page: https://www.h-its.org

Showing 5 out of a possible 453 Publications Advanced Publications list for this Research Group with search and filtering

Impact of an irreversible β-galactosylceramidase inhibitor on the lipid profile of zebrafish embryos

Molecular and Cellular Modeling

Abstract

Not specified

Authors: Jessica Guerra, Mirella Belleri, Giulia Paiardi, Chiara Tobia, Davide Capoferri, Marzia Corli, Elisa Scalvini, Marco Ghirimoldi, Marcello Manfredi, Rebecca C. Wade, Marco Presta, Luca Mignani

Date Published: 1st Dec 2024

Publication Type: Journal

DOI: 10.1016/j.csbj.2024.03.023

Citation: Computational and Structural Biotechnology Journal 23:1397-1407

Created: 7th May 2024 at 17:29, Last updated: 7th May 2024 at 17:29

Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD

Molecular and Cellular Modeling

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Abstract The dissociation rate, or its reciprocal, the residence time (τ), is a crucial parameter for understanding the duration and biological impact of biomolecular interactions. Accurate prediction …

Authors: Giulia D’Arrigo, Daria B. Kokh, Ariane Nunes-Alves, Rebecca C. Wade

Date Published: 1st Dec 2024

Publication Type: Journal

DOI: 10.1038/s42003-024-06880-5

Citation: Commun Biol 7(1),1159

Created: 23rd Oct 2024 at 19:40, Last updated: 23rd Oct 2024 at 19:41

Comprehensive characterization of the neurogenic and neuroprotective action of a novel TrkB agonist using mouse and human stem cell models of Alzheimer’s disease

Molecular and Cellular Modeling

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Abstract Background Neural stem cell (NSC) proliferation and differentiation in the mammalian brain decreases to minimal levels postnatally. Nevertheless, neurogenic niches persist in the adult cortex …rtheless, neurogenic niches persist in the adult cortex and hippocampus in rodents, primates and humans, with adult NSC differentiation sharing key regulatory mechanisms with development. Adult neurogenesis impairments have been linked to Alzheimer’s disease (AD) pathology. Addressing these impairments by using neurotrophic factors is a promising new avenue for therapeutic intervention based on neurogenesis. However, this possibility has been hindered by technical difficulties of using in-vivo models to conduct screens, including working with scarce NSCs in the adult brain and differences between human and mouse models or ethical limitations. Methods Here, we use a combination of mouse and human stem cell models for comprehensive in-vitro characterization of a novel neurogenic compound, focusing on the brain-derived neurotrophic factor (BDNF) pathway. The ability of ENT-A011, a steroidal dehydroepiandrosterone derivative, to activate the tyrosine receptor kinase B (TrkB) receptor was tested through western blotting in NIH-3T3 cells and its neurogenic and neuroprotective action were assessed through proliferation, cell death and Amyloid-β (Aβ) toxicity assays in mouse primary adult hippocampal NSCs, mouse embryonic cortical NSCs and neural progenitor cells (NPCs) differentiated from three human induced pluripotent stem cell lines from healthy and AD donors. RNA-seq profiling was used to assess if the compound acts through the same gene network as BDNF in human NPCs. Results ENT-A011 was able to increase proliferation of mouse primary adult hippocampal NSCs and embryonic cortical NSCs, in the absence of EGF/FGF, while reducing Aβ-induced cell death, acting selectively through TrkB activation. The compound was able to increase astrocytic gene markers involved in NSC maintenance, protect hippocampal neurons from Αβ toxicity and prevent synapse loss after Aβ treatment. ENT-A011 successfully induces proliferation and prevents cell death after Aβ toxicity in human NPCs, acting through a core gene network shared with BDNF as shown through RNA-seq. Conclusions Our work characterizes a novel BDNF mimetic with preferable pharmacological properties and neurogenic and neuroprotective actions in Alzheimer’s disease via stem cell-based screening, demonstrating the promise of stem cell systems for short-listing competitive candidates for further testing.

Authors: Despoina Charou, Thanasis Rogdakis, Alessia Latorrata, Maria Valcarcel, Vasileios Papadogiannis, Christina Athanasiou, Alexandros Tsengenes, Maria Anna Papadopoulou, Dimitrios Lypitkas, Matthieu D. Lavigne, Theodora Katsila, Rebecca C. Wade, M. Zameel Cader, Theodora Calogeropoulou, Achille Gravanis, Ioannis Charalampopoulos

Date Published: 1st Dec 2024

Publication Type: Journal

DOI: 10.1186/s13287-024-03818-w

Citation: Stem Cell Res Ther 15(1),200

Created: 5th Nov 2024 at 22:34, Last updated: 5th Nov 2024 at 22:34

The accomplices: Heparan sulfates and N-glycans foster SARS-CoV-2 spike:ACE2 receptor binding and virus priming

Molecular and Cellular Modeling

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Although it is well established that the SARS-CoV-2 spike glycoprotein binds to the host cell ACE2 receptor to initiate infection, far less is known about the tissue tropism and host cell susceptibility …

Authors: Giulia Paiardi, Matheus Ferraz, Marco Rusnati, Rebecca C. Wade

Date Published: 22nd Oct 2024

Publication Type: Journal

DOI: 10.1073/pnas.2404892121

Citation: Proc. Natl. Acad. Sci. U.S.A. 121(43),e2404892121

Created: 15th Oct 2024 at 08:02, Last updated: 15th Oct 2024 at 08:03

Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane‐bound cytochrome P450 2B4

Molecular and Cellular Modeling

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Abstract Cytochrome P450 2B4 (CYP 2B4) is one of the best‐characterized CYPs and serves as a key model system for understanding the mechanisms of microsomal class II CYPs, which metabolize most known …

Authors: Sungho Bosco Han, Jonathan Teuffel, Goutam Mukherjee, Rebecca C. Wade

Date Published: 1st Oct 2024

Publication Type: Journal

DOI: 10.1002/pro.5165

Citation: Protein Science 33(10),e5165

Created: 14th Oct 2024 at 07:47, Last updated: 14th Oct 2024 at 07:48

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