Comparative protein modeling and surface analysis of Leishmania sirtuin: A potential target for antileishmanial drug discovery

Homology model of Leishmania SIR2 shed new light on the ligand binding features of this enzyme. The molecular electrostatic potentials (MESP), the cavity depth analysis, and LmSIR2–hSIRT2 models’ superposition suggested that the nicotinamide binding catalytic domain has several minor but potentially important structural differences. These differences could be exploited for designing antileishmanial compounds.

Graphical abstractComparative protein modeling and surface analysis of LmSIR2 and hSIRT2 provide sufficient evidences that selective LmSIR2 inhibitors can be designed using structure based drug design approaches.Figure optionsDownload full-size imageDownload as PowerPoint slide