Fig. 1

In silico interaction of ISP1 and ISP2 with trypsin. Homology model of L. donovani ISP1 and ISP2 proteins was prepared by MODELLER 9v3 programme DSv2.5. The interaction of ISP1 and ISP2 proteins with trypsin was performed by GRAMM-X (Web Server v.1.2.0 program) software. The ISP1 interaction is shown as ball and stick, whereas ISP2 interaction is represented as a stick. Hydrogen bond interactions were shown as dotted black lines. In addition, molecular dynamics simulation method was used to evaluate the interactions between ISPs and trypsin, using software Gromacs v4.0. a H-bond interaction of ISP1 and ISP2 with trypsin (i, ii) performed by GRAMM-X. b RMSF profile of ISP1-trypsin complex (red) (i) and ISP2-trypsin complex (purple) (ii). c The contact map of ISP1-trypsin complex (i) and ISP2-trypsin complex (ii). d Hydrogen bonding profile within ISP1-trypsin atoms and also with water molecules (i) and within ISP2-trypsin atoms and with the water molecules (ii). e The solvent accessible surface area for ISP1-trypsin complex (i) and ISP2-trypsin complex (ii). Abbreviations: PHE, phenylalanine; TRP, tryptophan; CYS, cysteine; GLN, glutamine; HIS, histidine; GLY, glycine; SER, serine; ILE, isoleucine; THR, threonine; ASN, asparagines; VAL, valine; ARG, arginine; LEU, leucine; TYR, tyrosine; LYS, lysine; ASP, aspartate; PRO, proline; RMSF, Root Mean Square Fluctuation; SASA, the solvent accessible surface area