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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