Fig 1.
The cartoon structure of modeled BrMelMetRS.
Beta sheets in yellow, alpha helix in red, and loops in green.
Fig 2.
Ramachandran plot of modeled BrMelMetRS.
Fig 3.
The stick model of the 3D structures of the reference and lead compounds (a) OOU (b) Isopteropodin (c) Strophanthidin.
Fig 4.
The bioavailability radars for reference and lead compounds (a) OOU (b) Isopteropodin (c) Strophanthidin.
Table 1.
Chemical and physical properties of reference and lead compounds.
Table 2.
ADMET properties of reference and lead compounds.
Table 3.
Docking scores of ligands against the target.
Fig 5.
Binding site of the target showing interaction with reference and lead compounds. (a) BrMelMetRS-OOU complex, (b) BrMelMetRS-Isopteropodin complex (c) BrMelMetRS-Strophanthidin complex.
Fig 6.
Interactions of target with reference and lead compounds (a) BrMelMetRS-OOU complex, (b) BrMelMetRS-Isopteropodin complex (c) BrMelMetRS-Strophanthidin complex.
Table 4.
Analysis of Hydrogen bond interactions between target and ligands.
Table 5.
Hydrophobic interactions and Halogen bonds.
Fig 7.
Cartoon model of the apo and holo forms of the target (after MDS). (a) BrMelMetRS (b) BrMelMetRS-OOU complex (c) BrMelMetRS-Isopteropodin complex (d) BrMelMetRS-Strophanthidin complex.
Table 6.
MDS of the apo and holo forms of the target (a summary).
Table 7.
BLAST result for the homologues of the target protein in the human specie.