Modeling and molecular docking studies on Rnase Aspergillus niger and Leishmania donovani actin: antileishmanial activity.

摘要

A. niger Rnase was designed from ACTBIND (PDB ID: 3D3Z). Yeast actin-human gelsolin segment 1 complex (PDB ID: 1YAG) was used as template for L. donovani actin protein for 3D model in Modeller9v8. These models were testified by PROCHECK, ERRAT, WHAT-IF, PROSA2003 and VERIFY-3D. All evidences suggest that the geometric quality of the backbone conformation, energy profile, residue interaction and contact of the structures were well within the limits of reliable structures. The interaction energy of docking was calculated using the HEX server. Etotal and calculated RMSD values were -1.902, -9.323 kcal moL-1 and 0.402 A, respectively. The study presented here has an advantage to design molecules that may have antileishmanial activity.