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Table 10 Predicted binding interaction profile of selected template molecules with PdxK receptor

From: Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

ID Hydrogen bond interactions Electrostatic and hydrophobic interactions
Amino acid Type Distance (Å)
14 THR-229 Conventional 2.41, 2.48 ASP-124 (π-anion), TYR-85 (π–π), VAL-19 (π-alkyl)
GLY-228 Conventional 2.37
ASP-231 Carbon-hydrogen 3.44
21 ASN-151 Conventional 2.31 VAL-121 (alkyl), ASP-124 (π-anion), LYS-187 (π-alkyl), LEU-257 (π-alky)
GLY-228 Conventional 2.60
THR-229 Conventional 2.15, 2.47
LYS-187 Conventional 2.28
THR-227 Carbon-hydrogen 2.67
24 VAL-219 (alkyl), LEU-198 (alkyl), ILE-261 (π-alkyl), TYR-226 (alkyl), PHE-233 (alkyl), LYS-187 (alkyl), LEU-257 (alkyl)
Pentamidine ASN-151 Conventional 1.95 VAL-19 (π-alkyl), TYR-85(π-cation), LYS-187(π-alkyl), TYR-85(π-π)
SER-12 Conventional 2.28
ASP-231 Carbon-hydrogen 3.40
  1. ASN asparagine, ASP aspartic acid, GLY glycine, ILE isoleucine, LEU leucine, LYS lysine, PHE phenylalanine, SER serine, THR threonine, TYR tyrosine, VAL valine