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Table 5 MolDock score, re-rank score, no. of H-bond(s), interactions and H-bond energies between the Pf-DHODH and the designed derivatives of 2-anilino 4-amino substituted quinazolines

From: Virtual screening and molecular dynamic simulations of the antimalarial derivatives of 2-anilino 4-amino substituted quinazolines docked against a Pf-DHODH protein target

S/N

MolDock score (kcal/mol)

Re-rank score (kcal/mol)

No. of H-bond (s)

Interaction energy (kcal/mol)

Hydrogen bond energy (kcal/mol)

C-01

− 179.7780

− 147.6690

3

− 203.3190

− 3.7483

C-02

− 208.4770

− 173.5280

8

− 225.1120

− 12.8010

C-03

− 174.8540

− 136.2250

4

− 193.0090

− 5.1106

C-04

− 177.9810

− 120.4890

3

− 191.9800

− 7.8548

C-05

− 164.4220

− 136.3650

3

− 193.2480

− 6.8817

C-06

− 185.3780

− 148.4460

4

− 202.2830

− 4.1418

C-07

− 174.6810

− 139.8030

3

− 191.4220

− 5.8534

C-08

− 179.3480

− 144.1550

1

− 192.1280

− 1.7166

C-09

− 168.5140

− 134.5130

4

− 187.1590

− 7.0942

C-10

− 158.1200

− 129.0690

2

− 179.6200

− 4.5687

Atovaquone

-139.7880

− 118.8660

1

− 163.4000

− 2.4935

Chloroquine

− 129.7420

− 106.7580

0

− 146.2770

− 1.6746