Background: Leishmania infantum causes the most lethal form of Leishmaniasis: Visceral leishmaniasis. Current therapy for this disease is related with both the development of drug-resistant species and toxicity. Trypanothione Reductase (LiTR), a validated target for drug discovery process, is involved with parasite’s thiol‐redox metabolism.
Objective: In this study, through Virtual Screening studies employing two distinct Natural Products Brazilian databases, we aimed to identify novel inhibitor scaffolds against LiTR.
Methods and Results: Thus, we selected the “top 10” LiTR-ligand energies and verified their interaction profiles into LiTR sites through the AuPosSOM server. Finally, Pred-hERG, Aggregator Advisor, FAF-DRUGS, pkCSM and DataWarrior were employed and their results allowed us to evaluate, respectively, the cardiotoxicity, aggregation capacity, presence of false positive compounds (PAINS) and its toxicity.
Conclusion: Three molecules that overcomes the in silico pharmacokinetic analysis and has a good interaction with LiTR were chose to in vitro assays hoping that our computational results reported here would aid the development of new anti-leishmanial compounds.