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Table 10 Molecular docking interactions predicted for inhibitor binding to breast cancer

From: Design, spectral, molecular modeling, antimitotic, analytical and mechanism studies of phenyl isothiocyanate Girard's T derived metal complexes

Compound

Breast cancer

Hydrogen bonds

Stacking

Type

Donor acceptor

interaction

L

S → ASP A64

Benzene ring–Thr1700

Side chain, arene-H

Met 1775 → S

–

Side chain,

CH3 → ASP 1813

–

Side chain,

Cu-L

CH3 → Glu 1698

–

Side chain

N+ → Glu 1698

–

Metal/ion contact

Co-L

H2O+ → Glu 1698

–

Side chain

ETOH+ → Glu 1698

–

Side chain

Ni-L

O+ → Glu 1698

–

Metal/ion contact

N+ → Glu 1698

–

Metal/ion contact

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BMC Chemistry

ISSN: 2661-801X

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