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هفتمین همایش بیو انفورماتیک ایران
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| عنوان فارسی |
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| چکیده فارسی مقاله |
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| عنوان انگلیسی |
Designing and screening of a biomimetic peptide library to select blocking peptides interupting B-catenin/LRH-1 complex in pancreatic cancerous cells |
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| چکیده انگلیسی مقاله |
Pancreas cancer characterizes with late prognosis and weak treatment options. Intrinsic resistance to chemotherapeutic agents is the critical problem in pancreas cancer [1, 2]. In the lots of recent studies, LRH-1 transcription factor attends as one of the most important targets in pancreas cancer therapeutic options [3, 4]. LRH-1 employs β-catenin to upregulate CCND1, CCNE1 and CMYC genes in the Wnt signaling pathway. The result of that corporation and β-catenin/LRH-1 complex formation is the amplification and migration of the cancerous cells [5]. In the present research, we applied g-mmpbsa program implemented in GROMACS package for the initial β-catenin/LRH-1 complex atomic coordinate with PDBid: 3TX7 to obtain potential disruptive peptide(s). This program applied in 100ns MD simulation of the β-catenin/LRH-1 complex. It causes the presentation of the critical interface residues. After that, pairing total binding free energy calculations were done to reveal the affinity binding peptide motif as a decapeptide DXMXXPQQTE. In accordance to the constructed motif, a 6859-member library constructed in MATLAB programming and Modeller 9.17 software. After that, virtual screening processes organized by Ehex values, C-terminal position and RMSD analysis. The Rosetta flexpepdock server was applied to flexible docking of the peptide protein backbones. Consequently, the initial 6859-member search space decreased to 7 potential disruptive peptide candidates for the next experimental validation. |
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| کلیدواژه‌های انگلیسی مقاله |
B-catenin/LRH-1 complex, disruptive peptide, g_mmpbsa method, pancreas cancer, Hex docking. |
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| نویسندگان مقاله |
K. Pouraghajan - School of Sciences, Razi University, Kermanshah
S. Ghobadi - School of Sciences, Razi University, Kermanshah
H. Mahdiuni - School of Sciences, Razi University, Kermanshah
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| نشانی اینترنتی |
http://www.icb7.ir |
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| زبان مقاله منتشر شده |
en |
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