Docking belinostat into HDAC 8 using autodock tool

Nhu Thao Huynh; Thi Buu Hue Bui; Thi Bach Le; Quang De Tran; Thi Kim Quy Ha; Thanh Si Nguyen; Huu Toan Nguyen; Cuong Quoc Nguyen; Trong Tuan Nguyen

doi:10.22144/ctu.jen.2020.009

Huynh Nhu Thao ^* , Bui Thi Buu Hue , Le Thi Bach , Tran Quang De , Ha Thi Kim Quy , Nguyen Thanh Si , Nguyen Huu Toan , Nguyen Cuong Quoc and Nguyen Trong Tuan

* Corresponding authorHuynh Nhu Thao

Full Text: PDF

Received: 04 Mar 2020

Revised: 23 Apr 2020

Accepted: 31 Jul 2020

Published: 31 Jul 2020

DOI: 10.22144/ctu.jen.2020.009

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Huynh, N. T., Bui, T. B. H., Le, T. B., Tran, Q. D., Ha, T. K. Q., Nguyen, T. S., Nguyen, H. T., Nguyen, C. Q., & Nguyen, T. T. (2020). Docking belinostat into HDAC 8 using autodock tool. CTU Journal of Innovation and Sustainable Development , 12(2), 1-8. https://doi.org/10.22144/ctu.jen.2020.009

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Vol. 12 No. 2 (2020)

Abstract

Belinostat, a histone deacetylases inhibitor, was reached the marketing approval by FDA for the treatment of relapsed and refractory peripheral T-cell lymphomas in 2014. Among 18 Histone Deacetylase (HDAC) enzymes, HDAC 8 has grabbed considerable attention from chemists as a promising target for cancer treatment, which leads to an ever-growing demand for the discovery of novel HDAC 8 inhibitors. With the advent of technologies, a useful and free-of-charge software – Autodock Tool was introduced to dock belinostat into the active site of HDAC 8 in this report. Nevertheless, docking to HDACs, known as metalloenzymes, still remains a challenge due to the interaction with Zn2+ ion at the bottom of the active binding site of the enzyme. For this reason, the extension of the Autodock forcefield to the new one named Autodock4Zn was utilized. The outcomes showed significant improvements in performance in both free energy of binding estimation as well as binding capacity of belinostat with different amino acids of HDAC8.

Keywords: Autodock4, Autodock4Zn, HDAC 8, metalloenzymes

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

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