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Author
Rodríguez Navarro, Gemma
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Abstract
Leishmaniasis is an incurable infectious disease that represents a huge threat to human health. The main focus of transmission is the sandfly that is mainly found in third-world countries. Although there are 300,000 new cases every year, there are not enough studies or research groups that focus their activity on it to fight this disease.
In this work, the principle aim is the identification of possible therapeutic targets that can facilitate the development of a drug for this disease by molecular modeling methods. It has been possible to establish two QSPR models of binary classification (one based on supervised training and the other with unsupervised training) with a predictive capacity greater than 90 % for PTR1 protein inhibitor compounds, essential in the parasite cycle. These methods have been used for the virtual screening of chemical libraries of new chemical entities and for the repurposing of existing drugs. The mechanism of action of the compounds identified as potential drugs has been studied by molecular docking, enabling the identification of the key amino acids.
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