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Table 2 The binding energy and interacting amino acid residues of compounds from D. bulbifera with PfLDH

From: Antimalarial properties and molecular docking analysis of compounds from Dioscorea bulbifera L. as new antimalarial agent candidates

Compounds

Binding energy

(kcal/mol)

H-bond interaction

Hydrophobic interaction

Number of interaction

Amino acid residues

Number of interaction

Amino acid residues

1

−7.10

4

ILE31a, ASN140, SER245

5

ILE31, THR97, THR101, VAL138, PRO250

2

−6.98

7

MET30a, ILE31, THR97, GLY99, ASN140a

0

–

3

−7.33

5

PHE100a, ASN140a, SER245

6

ILE31, ILE54a, VAL55, ALA98, ILE119

4

−7.55

7

SER28, ILE31, ASP53b, PHE100, ASN140

1

THR101

5

−7.66

8

ILE31, GLY32, GLY99, PHE100, THR101, ASN140a, SER245

2

THR97, THR101

6

−8.53

8

GLY29, ILE31a, ASP53a, ILE54, THR97, THR101

2

MET30, ALA98

7

−7.16

8

PHE100, ARG109, ASN140a, ASN166, ARG171, SER245, PRO246

6

THR101, TRP107a, ASN140, LEU167, ALA236

8

−5.09

9

GLY29, ILE31a, GLY32, THR97a, GLY99b

0

–

9

−8.91

8

GLY29, GLY32, THR97, GLY99a, PHE100, THR101, ASN140

3

THR101, LEU112, ASN140

10

−6.64

5

GLY29, ILE31, GLY32, THR97a

2

ILE31, THR101

11

−6.55

7

GLY29, GLY32, THR97, GLY99, PHE100, VAL138, PRO246

4

ILE31, THR97, THR101, VAL138

12

−7.89

6

GLY99a, PHE100, ASN140, SER245a

4

ILE31a, LEU112, ASN140

13

−6.88

6

PHE52, ASP53, ILE54, GLY99a, LYS118

9

VAL26, PHE52, ILE54a, ALA98, LYS118, ILE119, GLU122, ILE123

14

−7.86

7

GLY29, ILE31a, GLY32, THR97, GLY99a

3

ILE54, ALA98, THR101

Artesunate

−11.21

7

ILE31, GLY29, GLY32, ILE54a, THR97, GLY99

9

VAL26, ILE31, PHE52, ILE54a, ALA98, THR101, ILE119a

Chloroquine

−6.65

1

GLY99

6

VAL26, ILE31a, PHE52, THR101, ILE119

  1. aTwo interactions with amino acid residues
  2. bThree interactions with amino acid residues