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Table 3 Drug related properties of the designed molecules

From: Tumor necrosis factor receptor superfamily 10B (TNFRSF10B): an insight from structure modeling to virtual screening for designing drug against head and neck cancer

Inhibitors

Molecular mass

LogP

Rotatable bonds

H-bond donors

H-bond acceptor

RoF violation

Interacting residues

A

130.077

−0.7977

0

2

4

0

ARG-23, GLU-24, ALA-25, ARG-26, GLY-27, ALA-28, VAL-39, VAL-41, LEU-46

B

158.303

−0.776

0

0

4

0

ARG-23, GLU-24, VAL-39, LEU-40, VAL-41, ALA-43, LEU-46

C

789.86

3.5317

14

5

14

2

ILE-58, ALA-59, SER-60, ALA-62, MET-73, ILE-85, GLN-86, TRP-89, SER-90

D

807.877

3.65.05

14

5

15

2

PRO-9, ALA-10, SER-12, GLY-13, LYS-16, ARG-17 PRO-30, GLN-53, LYS-54, GLU-57

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Theoretical Biology and Medical Modelling

ISSN: 1742-4682