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Research in Pharmaceutical Sciences، جلد ۱۹، شماره ۶، صفحات ۶۶۹-۶۸۲
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عنوان انگلیسی Exploring the inhibitory potential of xanthohumol on MEK1/2: a molecular docking and dynamics simulation investigation
چکیده انگلیسی مقاله Background and purpose: Xanthohumol (Xn), a small molecule found in Humulus lupulus , has shown promise as an anti-cancer compound. This in silico study was performed to understand the mechanism of action of Xn as a natural compound on MEK1/2 by simulation. Experimental approach: After ligand and protein preparation, the best binding energy was determined using Autodock 4.2. Additionally, molecular dynamics simulations of the MEK1/2-Xn and BRaf-MEK1/2-Xn complexes were conducted using GROMACS 2022.1 software and compared to the complexes of MEK1/2-trametinib (Tra) and BRaf-MEK1/2-Tra. Findings/Results: The docking results revealed that the best binding energies for MEK1-Xn (-10.70 Kcal/mol), MEK2-Xn (-9.41 Kcal/mol), BRaf-MEK1-Xn (-10.91 Kcal/mol), and BRaf-MEK2-Xn (-8.54 Kcal/mol) were very close to those of the Tra complexes with their targets, MEK1 and MEK2. Furthermore, Xn was found to interact with serine 222 at the active site of these two kinases. The results of the molecular dynamics simulations also indicated that Xn induced changes in the secondary structure of the studied proteins. The root mean square of proteins and the mean radius of gyration showed significant fluctuations. Conclusion and implications: The findings of the study suggested that Xn, as a novel bioactive compound, potentially inhibits the MEK1/2 function in cancer cells.    
کلیدواژه‌های انگلیسی مقاله Active site,MEK1,MEK2,Molecular dynamic simulation,Xanthohumol.
نویسندگان مقاله | Zohreh Gholizadeh Siahmazgi
Department of Biology, Science and Research Branch, Islamic Azad University, Tehran, I.R. Iran.


| Shiva Irani
Department of Biomedical Engineering Division, Chemical Engineering Faculty, Tarbiat Modares University, Tehran, I.R. Iran.


| Ali Ghiaseddin
Department of Molecular Biology and Genetic Engineering, Stem Cell Technology Research Center, Tehran, I.R. Iran.


| Fereshteh Soutodeh
Department of Molecular Biology and Genetic Engineering, Stem Cell Technology Research Center, Tehran, I.R. Iran.


| Zahra Gohari
Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute,Tehran University of Medical Sciences, Tehran, I.R. Iran.


| Jaber Afifeh
Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute,Tehran University of Medical Sciences, Tehran, I.R. Iran.


| Amirreza Pashapouryeganeh
Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute,Tehran University of Medical Sciences, Tehran, I.R. Iran.


| Hilda Samimi
Digestive Diseases Research Center, Digestive Diseases Research Institute, Tehran University of Medical Sciences, Tehran, I.R. Iran.


| Mahmood Naderi
Laboratory Science Department, Allied Medicine Faculty, Alborz University of Medical Sciences, Karaj, I.R. Iran.


| Parviz Fallah
Endocrinology and Metabolism Research Center, Endocrinology and Metabolism Clinical Sciences Institute,Tehran University of Medical Sciences, Tehran, I.R. Iran. Personalized Medicine Research Center, Endocrinology and Metabolism Clinical Sciences Institute, Tehran University of Medical Sciences, Tehran, I.R. Iran.


| Vahid Haghpanah


نشانی اینترنتی http://rps.mui.ac.ir/index.php/jrps/article/view/2280
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