Visceral leishmaniasis affects people from 70 countries worldwide, mostly from 
Indian, African and south American continent. The increasing resistance to 
antimonial, miltefosine and frequent toxicity of amphotericin B drives an urgent 
need to develop an antileishmanial drug with excellent efficacy and safety 
profile. In this study we have docked series of febrifugine analogues (n = 8813) 
against trypanothione reductase in three sequential docking modes. Extra 
precision docking resulted into 108 ligands showing better docking score as 
compared to two reference ligand. Furthermore, 108 febrifugine analogues and 
reference inhibitor clomipramine were subjected to ADMET, QikProp and molecular 
mechanics, the generalized born model and solvent accessibility study to ensure 
the toxicity caused by compounds and binding-free energy, respectively. Two best 
ligands (FFG7 and FFG2) qualifying above screening parameters were further 
subjected to molecular dynamics simulation. Conducting these studies, here we 
confirmed that 6-chloro-3-[3-(3-hydroxy-2-piperidyl)-2-oxo-propyl]-7-(4-pyridyl) 
quinazolin-4-one can be potential drug candidate to fight against Leishmania 
donovani parasites.