Nghiên cứu tương tác của vorinostat với enzyme HDAC8 (1T67) bằng Autodock

Nguyễn Cường Quốc , Nguyễn Trọng Tuân , Bùi Thị Bửu Huê và Trần Quang Đệ *

* Tác giả liên hệ (tqde@ctu.edu.vn)

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Ngày nhận bài: 26-06-2020
Ngày nhận bài sửa: 10-09-2020
Ngày duyệt đăng: 28-12-2020
Ngày xuất bản: 28-12-2020
Title: Interactive study of vorinostat with enzyme HDAC8 (1T67) by Autodock
DOI: 10.22144/ctu.jvn.2020.145
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Trích dẫn
Quốc, N. C., Tuân, N. T., Huê, B. T. B., & Đệ, T. Q. (2020). Nghiên cứu tương tác của vorinostat với enzyme HDAC8 (1T67) bằng Autodock. Tạp chí Khoa học Đại học Cần Thơ, 56(6), 77-88. https://doi.org/10.22144/ctu.jvn.2020.145
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Tập. 56 Số. 6 (2020)
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Abstract

Vorinostat is a histone deacetylase inhibitor which was approved by the US FDA in 2006 for the treatment of cutaneous manifestations in patients with cutaneous T-cell lymphoma. Among 18 HDAC enzymes, vorinostat is a potent inhibitor of the activity of HDAC1, HDAC2, HDAC3 and HDAC6. However, there have not been many published papers on the inhibitory capacity against HDAC8 (1T67) of vorinostat. In this study, the interactions of vorinostat with the enzyme HDAC8 (1T67) were performed and described by docking vorinostat into the active zone of the HDAC8 enzyme using Autodock. HDAC8 is a class I histone deacetylase implicated as a therapeutic target in various diseases, including cancer, parasitic infections and Cornelia de Lange syndrome. In invasive breast tumor cells, HDAC8 is among the three HDAC family members that are upregulated and driving invasiveness. The docking analysis shows vorinostat’s interactions with Zn+2 ion, Gly151, Gly304, Asp178, Tyr306, Phe207, Met274 and other less interacting residues. Therefore, the results could act as a momentum for further studies on the design of new isozyme-selective HDAC8 inhibitors.
Keywords: Autodock, docking, enzyme HDAC, tumor cells, vorinostat 

Tóm tắt

Vorinostat là thuốc có khả năng ức chế enzyme HDAC, được FDA Hoa Kỳ phê duyệt năm 2006 điều trị u lympho tế bào T ở da. Trong số 18 loại enzyme HDAC, vorinostat ức chế mạnh hoạt động của enzyme HDAC1, HDAC2, HDAC3 và HDAC6. Tuy nhiên, vẫn chưa có nhiều tài liệu công bố về khả năng ức chế của vorinostat về HDAC8 (1T67). Trong nghiên cứu này, các tương tác của vorinostat với enzyme HDAC8 (1T67) được thực hiện và mô tả bằng việc docking vorinostat vào vùng hoạt động của enzyme HDAC8 thông qua Autodock. HDAC8 là HDAC loại I được coi là mục tiêu điều trị trong các bệnh khác nhau bao gồm: ung thư, nhiễm ký sinh trùng và hội chứng Cornelia de Lange. Trong các tế bào khối u vú xâm lấn, HDAC8 là một trong ba thành viên nhóm các HDAC được điều hòa và điều trị xâm lấn. Phân tích kết quả docking cho thấy vorinostat tương tác mạnh với ion Zn+2, Gly151, Gly304, Asp178, Tyr306, Phe207, Met274 và các amino acid khác. Do đó, kết quả là tiền đề giúp thiết kế các chất ức chế chọn lọc HDAC8 mới.
Từ khóa: Autodock, molecular docking, HDAC, ung thư, vorinostat

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