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Fig. 4 | SpringerPlus

Fig. 4

From: Binding interaction of a gamma-aminobutyric acid derivative with serum albumin: an insight by fluorescence and molecular modeling analysis

Fig. 4

Interaction of the GABA derivative with serum albumins as obtained by molecular modeling. a Binding site of compound 5 on BSA. b Comparison of the best docked conformations with BSA as obtained by AutoDock Vina and AutoDock 4.2. c Comparison of Vina and SwissDock output for compound 5 binding with BSA. d PatchDock/FireDock shows Vina output has the best shape complementarity with BSA. e Overlap of best docked conformations of compound 5 with BSA. f Binding site of compound 5 on HSA. g Comparison of the best HSA binding poses as obtained by AutoDock Vina and AutoDock 4.2. h Comparison of Vina and SwissDock output for compound 5 binding with HSA. i PatchDock/FireDock showing Vina output has the best shape complementarity with HSA. j Overlap of best docked conformations of compound 5 with HSA. Proteins are shown in cartoon diagram and the ligands in stick model. The protein is colored in rainbow from N to C terminal. The three domains of serum albumin are marked with I–III. Standard color representation is used to denote the elements, H, N and O, in ligand. Ligand C in Vina, AutoDock 4.2, PatchDock/FireDock and SwissDock ouput are colored in white, green, cyan and magenta, respectively

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