ABSTRACT In this article, we take a theoretical approach to analyse the pharmaceutical activity of Bedaquiline. This pharmaceutical agent has proved to be efficacious for tuberculosis treatment; however, it also shows toxic effects for human beings. Therefore, by simulating (DFT-ADMP) reactions, this study has reproduced the chemical activity of this substance, when faced with fragments of polypeptides coming from different sources; for example, the cellular wall of the Koch basilum or the corresponding chain from human albumin cells. Bedaquiline's preference for glutamate and arginine is demonstrated on the basis of chemical arguments and we propose the design of a Fullerene-Bedaquiline complex with low toxic effects.

中文翻译：

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贝达喹啉与不同多肽链反应的选择性。理论方法

摘要 在本文中，我们采用理论方法来分析贝达喹啉的药物活性。这种药剂已被证明对结核病治疗有效；然而，它也显示出对人类的毒性作用。因此，本研究通过模拟（DFT-ADMP）反应，再现了该物质在面对来自不同来源的多肽片段时的化学活性；例如，Koch basilum 的细胞壁或来自人类白蛋白细胞的相应链。Bedaquiline 对谷氨酸盐和精氨酸的偏好是基于化学论据证明的，我们建议设计一种具有低毒性作用的富勒烯-Bedaquiline 复合物。