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Table 3 Ligand modifications to enhance interactions with protein residues at the active-site periphery

From: Towards the development of novel Trypanosoma brucei RNA editing ligase 1 inhibitors

ID

Structure

Energy

(kcal/mol)

Weight

(daltons)

HBA

HBD

LogP

E

-17.30

824.05

20

5

0.97

F

-17.21

813.05

20

5

0.82

G

-16.60

661.03

16

4

1.71

H

-16.60

757.01

17

4

3.14

  1. The four best-scoring, unique, error-free ligands were selected from each of five AutoGrow runs. The top four best-scoring ligands of these twenty compounds are shown. Additional compounds are given in the additional files (Additional file 1, Table S2). Listed with each compound is the AutoDock-predicted binding energy of the most-populated AutoDock cluster (Energy), as well as chemical properties computed using ICM 3.7, including molecular weight (Weight), the number of hydrogen bond acceptors (HBA), the number of hydrogen bond donors (HBD), and the predicted LogP.
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BMC Pharmacology

ISSN: 1471-2210