Prediction of molecular targets of cancer preventing flavonoid compounds using computational methods.
Prediction of molecular targets of cancer preventing flavonoid compounds using computational methods.
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DOI：
10.1371/journal.pone.0038261
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发表时间：
2012
期刊：
影响因子：
3.7
通讯作者：
Dong Z
中科院分区：
文献类型：
--
作者：
Chen H;Yao K;Nadas J;Bode AM;Malakhova M;Oi N;Li H;Lubet RA;Dong Z
植物基多酚（即，几个世纪以来，植物化学物质）一直被用作人类疾病的治疗方法。这些植物衍生化合物的作用机制现在是一个主要的研究领域。已经分离出数千种植物化学物质，其中大量在不同的疾病模型中显示出保护活性或效果。使用传统方法来选择最好的单一或一组最好的化学品来研究治疗或预防疾病的有效性是极具挑战性的。我们已经开发和使用基于计算的方法，提供有效和廉价的工具，以获得进一步了解的抗癌和植物化学物质所产生的治疗效果。涉及虚拟筛选、形状和药效团分析以及分子对接的计算方法已被用于选择针对特定蛋白质或酶的化学品，并确定潜在的蛋白质靶点以用于充分表征以及用于新型植物化学品。
Plant-based polyphenols (i.e., phytochemicals) have been used as treatments for human ailments for centuries. The mechanisms of action of these plant-derived compounds are now a major area of investigation. Thousands of phytochemicals have been isolated, and a large number of them have shown protective activities or effects in different disease models. Using conventional approaches to select the best single or group of best chemicals for studying the effectiveness in treating or preventing disease is extremely challenging. We have developed and used computational-based methodologies that provide efficient and inexpensive tools to gain further understanding of the anticancer and therapeutic effects exerted by phytochemicals. Computational methods involving virtual screening, shape and pharmacophore analysis and molecular docking have been used to select chemicals that target a particular protein or enzyme and to determine potential protein targets for well-characterized as well as for novel phytochemicals.
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影响因子：
11.2
作者：
Cho YY;Yao K;Pugliese A;Malakhova ML;Bode AM;Dong Z
通讯作者：
Dong Z
影响因子：
5.7
作者：
Holder, Sheldon;Zemskova, Marina;Lilly, Michael B.
通讯作者：
Lilly, Michael B.
影响因子：
4.3
作者：
Hollman, PCH;Katan, MB
通讯作者：
Katan, MB
DOI：
10.1021/ci00021a011
发表时间：
1994-09-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
DOWNS, GM;WILLETT, P;FISANICK, W
通讯作者：
FISANICK, W
影响因子：
5.8
作者：
Jung, Sung Keun;Lee, Ki Won;Kim, Ho Young;Oh, Mi Hyun;Byun, Sanguine;Lim, Sung Hwan;Heo, Yong-Seok;Kang, Nam Joo;Bode, Ann M.;Dong, Zigang;Lee, Hyong Joo
通讯作者：
Lee, Hyong Joo