Abstract
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 str uctures were well within the limits of reliable str uctures. The interaction energy of docking was calculated us ing the HEX server. Etotal and calculated RMSD values were -1.902, -9.323 kcal moL -1 and 0.402 A, respectively. The study presented her e has an advantage to design molecules that may have antileishmanial acti vity.
Highlights
Refinement was performed in order to obtain the best conformation of the developed model of A.niger RNase and L. donovani actin
The analysis showed that residues of A. niger RNase, 3D3Z, L. donovani actin and 1YAG in the most favorable region were 100, 86.5, 95.4 and 94.4% and in the additional allowed region were 0, 13, 4.6 and 5.6%, respectively (Table 1 and Fig. 3a, 3b)
We have developed very high accurate 3D models of L. donovani actin protein and A.niger RNase by using the templates ACTBIND (PDB ID: 3D3Z) and structure of the yeast actin-human gelsolin segment 1 complex (PDB ID: 1YAG), respectively in Modeller 9v8
Summary
According to current WHO statistics about 12 million people living in 88 countries, mainly of 5 continents i.e., Asia, Europe, Africa, South America and North America are suffering from Leishmaniasis with 1.5-2 million new cases annually (Desjeux, 1992). This disease is endemic in low-income population of Central and South American countries (Tempone et al, 2005). Leishmania is a protozoan organism which belongs to the family of trypanosomatid parasites (Glew et al, 1998) It contains microtubules, rather than the actin network, as its major cytoskeletal component (Gull 1999). The presence of actin gene has long been reported in both the Leishmania and Trypanosoma (Ben Amar et al, 1988)
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