This paper is focused on demonstrating with a real case that Ethnobotany added to Bioinformatics is a promising tool for new drugs search. It encourages the in silico investigation of “challua kaspi”, a medicinal kichwa Amazonian plant (Aspidosperma spruceanum) against a Neglected Tropical Disease, leishmaniasis. The illness affects over 150 million people especially in subtropical regions, there is no vaccination and conventional treatments are unsatisfactory. In attempts to find potent and safe inhibitors of its etiological agent, Leishmania, we recovered the published traditional knowledge on kichwa antimalarials and selected three A. spruceanum alkaloids, (aspidoalbine, aspidocarpine and tubotaiwine), to evaluate by molecular docking their activity upon five Leishmania targets: DHFR-TS, PTR1, PK, HGPRT and SQS enzymes. Our simulation results suggest that aspidoalbine interacts competitively with the five targets, with a greater affinity for the active site of PTR1 than some physiological ligands. Our virtual data also point to the demonstration of few side effects. The predicted binding free energy has a greater affinity to Leishmania proteins than to their homologous in humans (TS, DHR, PKLR, HGPRT and SQS), and there is no match with binding pockets of physiological importance. Keys for the in silico protocols applied are included in order to offer a standardized method replicable in other cases. Apocynaceae having ethnobotanical use can be virtually tested as molecular antileishmaniasis new drugs.

中文翻译：

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在计算机模拟案例研究中，来自夹竹桃科的一种生物碱，云杉曲霉中的三种生物碱作为抗利什曼病的治疗剂。

本文着重于演示一个真实案例，即将民族植物学添加到生物信息学中是一种有希望的新药搜索工具。它鼓励了的“challua kaspi”，药用克丘亚亚马逊厂（在硅片调查白坚木属spruceanum）针对被忽视的热带病，利什曼病。该病影响了超过1.5亿人，特别是在亚热带地区，没有疫苗接种，常规治疗效果不理想。在试图寻找它的病原，利什曼原虫的有效和安全的抑制剂，我们恢复了对克丘亚抗疟药出版的传统知识和选三个A. spruceanum生物碱（aspidoalbine，Aspidocarpine和tubotaiwine），以分子对接的方式评估其对五个利什曼原虫靶标的活性：DHFR-TS，PTR1，PK，HGPRT和SQS酶。我们的模拟结果表明，阿斯匹多比滨与五个靶标竞争性相互作用，对PTR1活性位点的亲和力高于某些生理配体。我们的虚拟数据还指出了一些副作用的例证。预测的结合自由能对利什曼原虫蛋白的亲和力大于对人类同源蛋白（TS，DHR，PKLR，HGPRT和SQS）的亲和力，并且与具有重要生理意义的结合袋不匹配。为了提供在其他情况下可复制的标准化方法，包括了所应用的计算机协议的密钥。