Inhibitory effect of Apigenin on TGFβ receptor II using bioinformatics analysis

Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

CBC15_047

تاریخ نمایه سازی: 29 خرداد 1398

Abstract:

Transforming growth factor beta receptor II (TGFβRII) is a multifunctional regulatory polypeptide that controls many cellular functions including cellular proliferation, differentiation, migration, apoptosis, angiogenesis and survival1. Therefore, blocking the signaling pathway related to this receptor could be a prominent manner to inhibit cancer cells. Many compounds have been investigated recently and flavonoid compounds are found to be more efficient2. The aim of this study was to find a potent compound to inhibit the receptor using molecular docking and simulation approaches. Six compounds (apigenin, hesperetin, epigulactochin gallate, nobilitin and K3 vitamin) were chosen and docked with ectodomain of TGFβRII using AutoDock 4.2. Due to the best binding energy, the best receptor-ligand complex file was chosen as a candidate for simulation. The simulation was carried out using GROMACS package 5.1.1 with Anmber99sb force field for 100ns. To equilibrate the system at a constant temperature and pressure at 300 K and 1 bar, the NVT and NPT were performed for 50 ps and 80 ps, respectively. Among mentioned compounds, apigenin showed the best binding energy of -7.4 kcal/mol with nine number of structures in this binding energy. The Root Mean Square Deviation (RMSD) and Fluctuation (RMSF), gyrate diameter, H-bond and secondary structure have been analyzed for TGFβRII and TGFβRII-apigenin complex. Results revealed that apigenin made the TGFβRII more stable. The secondary structure of TGFβRII-apigenin complex was increased leading to a higher stability. These data suggest that apigenin may be a promising candidate as a drug inhibitor for TGFβRII.

Authors

Hamid Hashemi Yegane

Department of Biochemistry, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran

Bahareh Dabirmanesh

Department of Biochemistry, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran

Omid Cheraghi

Department of Biochemistry, Faculty of Biological Sciences, Tarbiat Modares University, Tehran, Iran

Masoud Amanlou

Department of Medicinal Chemistry, Faculty of Pharmacy and Pharmaceutical Sciences Research Center, Tehran University of Medical Science, Tehran, Iran