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Showing 2 results for Jamali
Majid Asadi-Samani, Navid Jamali, Javad Saffari-Chaleshtori, Korosh Ashrafi-Dehkordi,
Volume 22, Issue 1 (Spring 2022)
Abstract
Background & objectives: Cyclin-dependent kinase 2 (CDK-2) is a serine/threonine protein kinase with regulatory activity in the cell cycle. Inhibitors of this protein are the treatment of choice for a variety of cancers by stopping the cell cycle. In this in silico study, the effects of docking and molecular dynamics of Abemaciclib, Hymenialdisine, and Indirubin on the inhibition of CDK-2 as one of the most important factors in the cell cycle have been investigated.
Methods: PDB file of CDK-2 protein as well as three-dimensional structures of Abemaciclib, Hymenialdisine, and Indirubin were obtained from the protein database (http://www.rcsb.org) and pubchem server, respectively. After simulating CDK-2 in Gromacs software, molecular docking of compounds on CDK-2 was performed by AutoDock 4.2 software. Finally, the most important molecular dynamics factors such as RMSD,the radius of gyration and total energy in the pre-docking state were analyzed and compared to these factors in the post-docking stage.
Results: Abemaciclib has the highest affinity for binding to amino acids at the CDK-2 binding site by releasing binding energy equivalent to 8.23 kJ/mol. The binding of Abemaciclib, Hymenialdisine, and Indirubin to CDK-2, resulted in significant reductions in some molecular dynamics factors such as mean total energy, the radius of gyration, RMSD, and changes in CDK-2 secondary structure.
Conclusion: Abemaciclib, Hymenialdisine, and Indirubin have a high tendency to interact with CDK-2, and this binding can induce significant dynamic molecular changes in the structure of CDK-2 molecule. Based on the results of molecular dynamics simulation, the secondary structure of CDK-2 changes after each ligand binds to it and makes the complex of ligand and protein more stable.
Parisa Habibi, Hadi Yousefi, Mehdi Khazaei, Mohammad Zarei, Iraj Salehi, Reza Jamali Delfan, Simin Afshar,
Volume 22, Issue 2 (Summer 2022)
Abstract
Background & objectives: Menopause and especially acute menopause due to surgery is associated with many complications in women. The aim of this study was to determine the effects of genistein and regular swimming exercise (alone/or in combination) on pain through a possible mechanism of inflammation and oxidative stress in ovariectomized rats.
Methods: In this study, rats were divided into six groups, including: control, sham, ovariectomy (OVX), ovariectomized with eight weeks of swimming exercise training (OVX.E), ovariectomized with eight weeks of genistein administration (OVX.G), and ovariectomized with eight weeks of combined treatment (OVX.G.E). The effects of genistein and/or exercise were evaluated by examining the pain intensity with tail-flick and formalin tests. The serum levels of tumor necrosis factor-α (TNF-α), interleukin-1β (IL-1β), total antioxidant capacity (TAC), total oxidant status (TOS), and malondialdehyde (MDA) were also evaluated by ELISA and spectrophotometer.
Results: In the OVX group compared to the control group, tail-flick and formalin tests showed an increase in pain response. Also, a significant increase in the serum levels of IL-1β, TNF-α, MDA, TOS and a decrease in TAC was observed in the OVX group, however, in the OVX.E, OVX.G and especially OVX.E.G groups, pro-inflammatory cytokines and oxidative stress as well as pain responses showed a significant decrease compared to the OVX group.
Conclusion: A combination of genistein and regular swimming exercise was synergistically more effective in reducing acute and chronic pain than using them alone in the postmenopausal period.
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