Potential Inhibitors of The OTUB1 Catalytic Site to Develop an Anti-Cancer Drug Using In-Silico Approaches.

IF 1.6 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Reports of Biochemistry and Molecular Biology Pub Date : 2023-01-01 DOI:10.52547/rbmb.11.4.684

Octavio Galindo-Hernández, Lizbeth Angelina García-Salazar, Victor Guadalupe García-González, Raúl Díaz-Molina, José Luis Vique-Sánchez

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引用次数: 0

Abstract

Background: : Cancer continues worldwide. It has been reported that OTUB1, a cysteine protease, plays a critical role in a variety of tumors and is strongly related to tumor proliferation, migration, and clinical prognosis by its functions on deubiquitination. Drug advances continue against new therapeutic targets. In this study we used OTUB1 to develop a specific pharmacological treatment to regulate deubiquitination by OTUB1. The aim of this research is to regulate OTUB1 functions.

Methods: By molecular docking in a specific potential OTUB1 interaction site between Asp88, Cys91, and His26 amino acids, using a chemical library of over 500,000 compounds, we selected potential inhibitors of the OTUB1 catalytic site.

Results: Ten compounds (OT1 - OT10) were selected by molecular docking to develop a new anti-cancer drug to decrease OTUB1 functions in cancer processes.

Conclusion: OT1 - OT10 compounds could be interacting in the potential site between Asp88, Cys91, and His265 amino acids in OTUB1. This site is necessary for the deubiquitinating function of OTUB1. Therefore, this study shows another way to attack cancer.

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OTUB1催化位点的潜在抑制剂利用芯片方法开发抗癌药物。

背景:癌症在世界范围内继续蔓延。据报道，OTUB1是一种半胱氨酸蛋白酶，在多种肿瘤中起着至关重要的作用，并通过其去泛素化功能与肿瘤的增殖、迁移和临床预后密切相关。针对新的治疗靶点，药物不断取得进展。在本研究中，我们利用OTUB1开发了一种特定的药物治疗来调节OTUB1的去泛素化。本研究旨在调控OTUB1的功能。方法:通过在Asp88、Cys91和His26氨基酸之间的特定潜在OTUB1相互作用位点进行分子对接，利用超过50万种化合物的化学文库，我们选择了OTUB1催化位点的潜在抑制剂。结果:通过分子对接筛选出10个化合物(OT1 - OT10)，开发出一种新的抗癌药物，降低OTUB1在癌症过程中的功能。结论:OT1 - OT10化合物可能在OTUB1中Asp88、Cys91和His265氨基酸之间的潜在位点相互作用。该位点对于OTUB1的去泛素化功能是必需的。因此，这项研究显示了另一种治疗癌症的方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Reports of Biochemistry and Molecular Biology BIOCHEMISTRY & MOLECULAR BIOLOGY-

CiteScore

2.80

自引率

23.50%

发文量

审稿时长

10 weeks

期刊介绍： The Reports of Biochemistry & Molecular Biology (RBMB) is the official journal of the Varastegan Institute for Medical Sciences and is dedicated to furthering international exchange of medical and biomedical science experience and opinion and a platform for worldwide dissemination. The RBMB is a medical journal that gives special emphasis to biochemical research and molecular biology studies. The Journal invites original and review articles, short communications, reports on experiments and clinical cases, and case reports containing new insights into any aspect of biochemistry and molecular biology that are not published or being considered for publication elsewhere. Publications are accepted in the form of reports of original research, brief communications, case reports, structured reviews, editorials, commentaries, views and perspectives, letters to authors, book reviews, resources, news, and event agenda.