Hydroperoxide metabolism involving trypanothione, key for the survival of Leishmania, is a validated target for rational drug design. In this study, we aim in silico drug design by targeting tryparedoxin peroxidase (2-Cysperoxiredoxin type) from Leishmania donovani (LdTXNPx) using clioquinol, nelfinavir, and strychnobiflavone as mother compound. Clioquinol, nelfinavir are known for their anti-leishmanial activity and strychnobiflavone showed antileishmanial activity against Leishmania amazonensis and Leishmania infantum amastigotes and promastigotes recently
Visceral leishmaniasis, the most lethal form of Leishmaniasis, is caused by Leishmania donovani in the Indian subcontinent and East Africa. Current therapeutics for the disease are associated with a risk of high toxicity and development of drug-resistant strains. Thus, the discovery of potential targets, successful inhibitors and improved drug distribution mechanisms for leishmaniasis diagnosis has become a focus
On this basis, we constructed protein structure using homology modeling, molecular docking of protein with potential drug candidates, interaction analysis and pharmacophore analysis conducted in this study