利用原子模拟从海洋资源中寻找潜在的GSK-3β抑制剂。

IF 3.9 2区 化学 Q2 CHEMISTRY, APPLIED
Tran Thi Hoai Van, Minh Quan Pham, Truong Thi Thu Huong, Bui Nguyen Thanh Long, Pham Quoc Long, Le Thi Thuy Huong, George Binh Lenon, Nguyen Thi Thanh Uyen, Son Tung Ngo
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引用次数: 0

摘要

糖原合成酶激酶3β (GSK-3β)是癌症治疗中最常见的靶点之一。抑制这种酶的生物活性可以预防癌症的发展。特别是,利用天然化合物寻找一种新的GSK-3β抑制剂是非常有意义的。在此背景下,通过原子模拟研究了海洋化合物与GSK-3β的配体结合亲和力。通过分子对接和定向md模拟,发现化合物黄嘌呤酸I、超甾酮A、大泌乳素V和曲霉内酯A对GSK-3β具有抑制作用。此外,这些化合物的效力也通过微扰模拟得到了证实。此外,毒性预测也表明这些化合物将采用较小的毒性。因此,可以认为有四种化合物可以作为GSK-3β的潜在抑制剂。此外,Ile62、Val135、Pro136、Arg141、Lys183、Gln185、Asn186和Asp200等残基在GSK-3β结合过程中起着至关重要的作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Searching potential GSK-3β inhibitors from marine sources using atomistic simulations.

Glycogen synthase kinase-3 beta, GSK-3β, is one of the most common targets for cancer treatment. Inhibiting the biological activity of the enzyme can lead to the prevention of cancer development. Especially, estimating a new inhibitor for preventing GSK-3β by using natural compounds is of great interest. In this context, the marine compounds were investigated for their ligand-binding affinity to GSK-3β via atomistic simulations. The compounds, including xanalteric acid I, chaunolidone A, macrolactin V, and aspergiolide A, were suggested that can inhibit GSK-3β via molecular docking and steered-MD simulations. Moreover, the potency of these compounds was also confirmed via the perturbation simulations. Furthermore, the toxicity prediction also indicates that these compounds would adopt less toxicity. Therefore, it may be argued that four compounds can play as potential inhibitors preventing GSK-3β. In addition, the residues including Ile62, Val135, Pro136, Arg141, Lys183, Gln185, Asn186, and Asp200 play a crucial role in the GSK-3β binding process.

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来源期刊
Molecular Diversity
Molecular Diversity 化学-化学综合
CiteScore
7.30
自引率
7.90%
发文量
219
审稿时长
2.7 months
期刊介绍: Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;
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