Natural Products for Drug Discovery in the 21st Century: Innovations for Novel Drug Discovery.
Natural Products for Drug Discovery in the 21st Century: Innovations for Novel Drug Discovery.
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DOI：
10.3390/ijms19061578
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发表时间：
2018-05-25
影响因子：
5.6
通讯作者：
Dzobo K
中科院分区：
文献类型：
--
作者：
Thomford NE;Senthebane DA;Rowe A;Munro D;Seele P;Maroyi A;Dzobo K
自古以来，植物的治疗特性就已得到认可。许多病理状况已使用植物源药物进行治疗。这些药物以混合物或浓缩植物提取物的形式使用，无需分离活性化合物。然而，现代医学需要分离和纯化一种或两种活性化合物。然而，全球健康面临许多疾病，如癌症、退行性疾病、艾滋病毒/艾滋病和糖尿病，现代医学正在努力提供治疗方法。很多时候，“活性化合物”的分离导致该化合物失效。药物发现是一个多维问题，需要在候选药物选择过程中评估天然和合成化合物的多个参数，例如安全性、药代动力学和功效。人工智能、“器官芯片”和微流体技术的使用等增强药物设计假设的最新技术的出现，意味着自动化已成为药物发现的一部分。这提高了药物发现以及候选化合物的安全性、药代动力学和功效评估的速度，同时允许基于天然化合物的药物设计和合成的新方法。分析和计算技术的最新进展开辟了处理复杂天然产物并利用其结构衍生新的创新药物的新途径。事实上，我们正处于应用于天然产品的计算分子设计时代。预测计算软件有助于发现天然产物及其衍生物的分子靶标。未来，使用量子计算、计算软件和数据库来模拟分子相互作用并预测药物开发所需的特征和参数（例如药代动力学和药效学）将导致药物开发中很少出现假阳性线索。这篇综述讨论了基于植物的天然产物药物发现以及创新技术如何在下一代药物发现中发挥作用。
The therapeutic properties of plants have been recognised since time immemorial. Many pathological conditions have been treated using plant-derived medicines. These medicines are used as concoctions or concentrated plant extracts without isolation of active compounds. Modern medicine however, requires the isolation and purification of one or two active compounds. There are however a lot of global health challenges with diseases such as cancer, degenerative diseases, HIV/AIDS and diabetes, of which modern medicine is struggling to provide cures. Many times the isolation of “active compound” has made the compound ineffective. Drug discovery is a multidimensional problem requiring several parameters of both natural and synthetic compounds such as safety, pharmacokinetics and efficacy to be evaluated during drug candidate selection. The advent of latest technologies that enhance drug design hypotheses such as Artificial Intelligence, the use of ‘organ-on chip’ and microfluidics technologies, means that automation has become part of drug discovery. This has resulted in increased speed in drug discovery and evaluation of the safety, pharmacokinetics and efficacy of candidate compounds whilst allowing novel ways of drug design and synthesis based on natural compounds. Recent advances in analytical and computational techniques have opened new avenues to process complex natural products and to use their structures to derive new and innovative drugs. Indeed, we are in the era of computational molecular design, as applied to natural products. Predictive computational softwares have contributed to the discovery of molecular targets of natural products and their derivatives. In future the use of quantum computing, computational softwares and databases in modelling molecular interactions and predicting features and parameters needed for drug development, such as pharmacokinetic and pharmacodynamics, will result in few false positive leads in drug development. This review discusses plant-based natural product drug discovery and how innovative technologies play a role in next-generation drug discovery.
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DOI：
10.1002/anie.201411511
发表时间：
2015-03-16
期刊：
Angewandte Chemie (International ed. in English)
影响因子：
--
作者：
Akbulut Y;Gaunt HJ;Muraki K;Ludlow MJ;Amer MS;Bruns A;Vasudev NS;Radtke L;Willot M;Hahn S;Seitz T;Ziegler S;Christmann M;Beech DJ;Waldmann H
通讯作者：
Waldmann H
影响因子：
3.3
作者：
Barbosa S;Carreira S;Bailey D;Abaitua F;O'Hare P
通讯作者：
O'Hare P
影响因子：
5
作者：
Banjari I;Misir A;Šavikin K;Jokić S;Molnar M;De Zoysa HKS;Waisundara VY
通讯作者：
Waisundara VY
DOI：
10.1073/pnas.1501597112
发表时间：
2015-10-13
影响因子：
11.1
作者：
Brum, Andrea M.;van de Peppel, Jeroen;van Leeuwen, Johannes P. T. M.
通讯作者：
van Leeuwen, Johannes P. T. M.
影响因子：
11.5
作者：
Bastian, Lorenz;Hof, Jana;Shalapour, Shabnam
通讯作者：
Shalapour, Shabnam