Selectivity of Bedaquiline reacting with different polypeptide chains. Theoretical approach

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.

KEYWORDS:

• Tuberculosis
• Bedaquiline
• theoretical simulation
• selectivity
• Fullerene complex

Disclosure statement

No potential conflict of interest was reported by the authors.