In silico prediction of GRP78-CRIPTO binding sites to improve therapeutic targeting in glioblastoma.

Mahmoud E Rashwan, Mahrous R Ahmed, Abdo A Elfiky

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Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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1 citing paper in PubMed.

Computational characterization of GRP78 binding sites on mitochondrial GPX4: implications for targeting ferroptosis in triple-negative breast cancer.Scientific reports · 2026
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3 authors.

Mahmoud E RashwanPhysics Department, Faculty of Science, Sohag University, Sohag, 82524, Egypt. mahmoud.ezz@science.sohag.edu.eg.ORCID http://orcid.org/0009-0001-2810-7235

Mahrous R AhmedPhysics Department, Faculty of Science, Sohag University, Sohag, 82524, Egypt.

Abdo A ElfikyBiophysics Department, Faculty of Science, Cairo University, Giza, 12613, Egypt.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Glioblastoma multiforme (GBM) is one of the most malignant tumors in central nervous system (CNS) tumors. The glucose-regulated protein 78 (GRP78) and CRIPTO (Cripto-1), a protein that belongs to the EGF-CFC (epidermal growth factor cripto-1 FRL-1 cryptic) family, are overexpressed in GBM. A complex between GRP78 SBDβ (substrate binding domain beta) and CRIPTO CFC domain was reported in previous studies. This complex activates MAPK/AKT signaling, Src/PI3K/AKT, and Smad2/3 pathways which is a reason for tumor proliferation. In this work, we study how the two proteins form the complex figuring out binding sites between GRP78 and CRIPTO utilizing computational biophysics and bioinformatics tools, such as protein-protein docking, molecular dynamics simulation and MMGBSA calculations. Haddock web server results of 4 regions from the CFC domain (region1 (- 70.4), region2 (- 78.7), region3 (- 74.2), region4 (- 86.8)) with selected residues of the SBDβ are then simulated for 100 ns MDS then MMGBSA were calculated for the four complexes. The results reveal the stability of the complexes with binding free energy (complex1 (- 15.07 kcal/mol), complex2 (- 59.78 kcal/mol), complex3 (- 81.92 kcal/mol), complex4 (- 126.26 kcal/mol). All these findings ensure that GRP78 SBDβ associates with the CRIPTO CFC domain, and the binding sites suggested make stable interactions between the proteins.

Indexed as

GlioblastomaGPI-Linked ProteinsHeat-Shock ProteinsIntercellular Signaling Peptides and ProteinsNeoplasm ProteinsBinding SitesComputational BiologyEndoplasmic Reticulum Chaperone BiPHumansMolecular Docking SimulationMolecular Dynamics SimulationProtein BindingEndoplasmic Reticulum Chaperone BiPGPI-Linked ProteinsHeat-Shock ProteinsHSPA5 protein, humanIntercellular Signaling Peptides and ProteinsNeoplasm ProteinsTDGF1 protein, humanComputational biophysicsCriptoGlioblastoma multiformeGRP78Protein–protein docking, molecular dynamics simulation

Identifiers

PMID40360533

DOI10.1038/s41598-025-00125-z

PMCPMC12075867

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.