In silico-based screening for natural products structural analogs as new drugs candidate against leishmaniasis

Leishmaniasis is a disease with high mortality rates and approximately 1.5 million new cases each year. Despite the new approaches and advances to fight the disease, there are no effective therapies. Hence, this study aims to in silico screen for natural products structural analogs as new drugs candidate against leishmaniasis. We applied in silico analysis, such as virtual screening, molecular docking, molecular dynamics simulation, and Molecular Mechanics-Generalized Born Surface Area MM/GBSA estimation aiming to select structural analogs from natural products that have shown antileishmanial activity against arginase (ARG) enzyme and that could bind selectively against Leishmania ARG. The compounds 2H-1-Benzopyran, 3,4-dihydro-2-(2-methylphenyl)-(9CI), Echioidinin, and Malvidin showed good results against ARG targets from three parasite species and negative results for potential toxicities. The Malvidin ligand generated interactions in the active center at pH 2.0 conditions and hydrogen bonds enhancing receptor-ligand coupling. This work identified Malvidin as a potential drug candidate to treat leishmaniasis.