Molecular docking analysis of penta galloyl glucose with the bcl-2 family of anti-apoptotic targets

Dharmalingam, K.

doi:10.6026/97320630017861

Cited by 2 publications

(1 citation statement)

References 18 publications

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“…For example, molecular docking of PGG to two prostaglandin receptors was performed to understand its gastroprotective effects [ 33 ]. PGG was docked to the B-cell lymphoma 2 (bcl-2) family of anti-apoptotic targets (Bcl-2, BCL-XL, caspase 3, and caspase 9) with binding energies of −8.6, −7, −7.5, and 4.4 kcal/mol, respectively [ 34 ]. Additionally, PGG was shown via molecular docking to interact with vascular endothelial growth factor (VEGF) signaling molecules, VEGF-A,VEGF receptor (VEGFR-2), protein kinase C (PKC), rapidly accelerated fibrosarcoma (RAF), mitogen activated protein kinase (MEK), extracellular signal regulated kinase (ERK), and protein kinase B (AKT) with binding affinities of −7.9, −8.3, −8.6, −3.7, 10.1, −9, and −10.8 kcal/mol, respectively [ 35 ].…”

Section: Discussionmentioning

confidence: 99%

Binding of Pentagalloyl Glucose to Aortic Wall Proteins: Insights from Peptide Mapping and Simulated Docking Studies

et al. 2023

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Pentagalloyl glucose (PGG) is currently being investigated as a non-surgical treatment for abdominal aortic aneurysms (AAAs); however, the molecular mechanisms of action of PGG on the AAA matrix components and the intra-luminal thrombus (ILT) still need to be better understood. To assess these interactions, we utilized peptide fingerprinting and molecular docking simulations to predict the binding of PGG to vascular proteins in normal and aneurysmal aorta, including matrix metalloproteinases (MMPs), cytokines, and fibrin. We performed PGG diffusion studies in pure fibrin gels and human ILT samples. PGG was predicted to bind with high affinity to most vascular proteins, the active sites of MMPs, and several cytokines known to be present in AAAs. Finally, despite potential binding to fibrin, PGG was shown to diffuse readily through thrombus at physiologic pressures. In conclusion, PGG can bind to all the normal and aneurysmal aorta protein components with high affinity, potentially protecting the tissue from degradation and exerting anti-inflammatory activities. Diffusion studies showed that thrombus presence in AAAs is not a barrier to endovascular treatment. Together, these results provide a deeper understanding of the clinical potential of PGG as a non-surgical treatment of AAAs.

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Section: Discussionmentioning

confidence: 99%

Binding of Pentagalloyl Glucose to Aortic Wall Proteins: Insights from Peptide Mapping and Simulated Docking Studies

et al. 2023

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Molecular Mechanisms of Pentagalloyl Glucose-Mediated Stabilization of Abdominal Aortic Aneurysms

Simionescu¹,

Tharayil²,

Leonard³

et al. 2023

Preprint

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Pentagalloyl glucose (PGG) is currently being investigated as a non-surgical treatment for abdominal aortic aneurysms (AAA); however molecular mechanisms of action of PGG on the AAA matrix components and the intra-luminal thrombus (ILT) still need to be better understood. To assess these interactions, we utilized peptide fingerprinting and molecular docking simulations to predict the binding of PGG to vascular proteins in normal and aneurysmal aorta, including matrix metalloproteinases (MMPs), cytokines and fibrin. We performed PGG diffusion studies in pure fibrin gels and human ILT samples. PGG was predicted to bind with high affinity to most vascular proteins, the active sites of MMPs, and several cytokines known to be present in AAA. Finally, despite potential binding to fibrin, PGG was shown to diffuse readily through thrombus at physiologic pressures. In conclusion, PGG can bind to all the normal and aneurysmal aorta protein components with high affinity, potentially protecting the tissue from degradation and exerting anti-inflammatory activities. Diffusion studies showed that thrombus presence in AAA is not a barrier to endovascular treatment. Together, these results provide a deeper understanding of the clinical potential of PGG as a non-surgical treatment of AAA.

show abstract

Molecular docking analysis of penta galloyl glucose with the bcl-2 family of anti-apoptotic targets

Cited by 2 publications

References 18 publications

Binding of Pentagalloyl Glucose to Aortic Wall Proteins: Insights from Peptide Mapping and Simulated Docking Studies

Binding of Pentagalloyl Glucose to Aortic Wall Proteins: Insights from Peptide Mapping and Simulated Docking Studies

Molecular Mechanisms of Pentagalloyl Glucose-Mediated Stabilization of Abdominal Aortic Aneurysms

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