scholarly journals How membrane lipids influence plasma delivery of reactive oxygen species into cells and subsequent DNA damage: an experimental and computational study

2019 ◽  
Vol 21 (35) ◽  
pp. 19327-19341 ◽  
Author(s):  
Jonas Van der Paal ◽  
Sung-Ha Hong ◽  
Maksudbek Yusupov ◽  
Nishtha Gaur ◽  
Jun-Seok Oh ◽  
...  
Keyword(s):  
Reactive Oxygen Species ◽  
Molecular Dynamics ◽  
Dna Damage ◽  
Lipid Oxidation ◽  
Membrane Lipids ◽  
Computational Study ◽  
Md Simulations ◽  
Phospholipid Vesicle ◽  
Oxygen Species ◽  
Lipid Packing

The combination of phospholipid vesicle experiments and molecular dynamics (MD) simulations illustrate how lipid oxidation, lipid packing and rafts formation may influence the response of healthy and diseased cell membranes to plasma-derived RONS.

Nanoantioxidant/Antioxidant therapy in 2019-nCoV: A new approach to reactive oxygen species mechanisms

2021 ◽  
Vol 16 ◽  
Author(s):  
Ali Fathijouzdani ◽  
Rezvan Heidarimoghadam ◽  
Maryam Hazhirkamal ◽  
Akram Ranjbar
Keyword(s):  
Reactive Oxygen Species ◽  
High Performance ◽  
Membrane Lipids ◽  
Reactive Oxygen ◽  
Modern Medicine ◽  
Multiple Organ ◽  
Antioxidant Therapy ◽  
Oxygen Species ◽  
Medicinal Uses ◽  
Organ Failures

: The COVID-19 pandemic has caused serious concerns for people around the world. The COVID-19 is associated with respiratory failure, generation of reactive oxygen species (ROS), and the lack of antioxidants among patients. Specified ROS levels have an essential role as an adjuster of immunological responses and virus cleaners. Still, excessive ROS will oxidize membrane lipids and cellular proteins and quickly destroy virus-infected cells. It can also adversely damage normal cells in the lungs and even the heart, resulting in multiple organ failures. Given the above, a highly potent antioxidant therapy can be offered to reduce cardiac loss due to COVID-19. In modern medicine, nanoparticles containing antioxidants can be used as a high-performance therapy in reducing oxidative stress in the prevention and treatment of infectious diseases. It can provide a free and interactive tool to determine whether antioxidants & nanoantioxidants can be administered for COVID-19. More research and studies are needed to investigate and make definitive opinions about their medicinal uses.

scholarly journals Computational Study of C-X-C Chemokine Receptor (CXCR)3 Binding with Its Natural Agonists Chemokine (C-X-C Motif) Ligand (CXCL)9, 10 and 11 and with Synthetic Antagonists: Insights of Receptor Activation towards Drug Design for Vitiligo

Molecules ◽  
2020 ◽  
Vol 25 (19) ◽  
pp. 4413
Author(s):  
Giovanny Aguilera-Durán ◽  
Antonio Romo-Mancillas
Keyword(s):  
Molecular Dynamics ◽  
Computational Study ◽  
Md Simulations ◽  
Receptor Activation ◽  
Activation Mechanism ◽  
Coarse Grained ◽  
Dimensional Structure ◽  
Cytotoxic Lymphocytes ◽  
Ligand Interaction ◽  
Α Subunit

Vitiligo is a hypopigmentary skin pathology resulting from the death of melanocytes due to the activity of CD8+ cytotoxic lymphocytes and overexpression of chemokines. These include CXCL9, CXCL10, and CXCL11 and its receptor CXCR3, both in peripheral cells of the immune system and in the skin of patients diagnosed with vitiligo. The three-dimensional structure of CXCR3 and CXCL9 has not been reported experimentally; thus, homology modeling and molecular dynamics could be useful for the study of this chemotaxis-promoter axis. In this work, a homology model of CXCR3 and CXCL9 and the structure of the CXCR3/Gαi/0βγ complex with post-translational modifications of CXCR3 are reported for the study of the interaction of chemokines with CXCR3 through all-atom (AA-MD) and coarse-grained molecular dynamics (CG-MD) simulations. AA-MD and CG-MD simulations showed the first activation step of the CXCR3 receptor with all chemokines and the second activation step in the CXCR3-CXCL10 complex through a decrease in the distance between the chemokine and the transmembrane region of CXCR3 and the separation of the βγ complex from the α subunit in the G-protein. Additionally, a general protein–ligand interaction model was calculated, based on known antagonists binding to CXCR3. These results contribute to understanding the activation mechanism of CXCR3 and the design of new molecules that inhibit chemokine binding or antagonize the receptor, provoking a decrease of chemotaxis caused by the CXCR3/chemokines axis.

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