Table 11 Comparison of binding affinity of Zn-MOF against EGFR tyrosine kinase receptor enzyme using (Code: 1m17) with Root Mean Square Deviation values (RMSD).

From: Ultrasonic synthesis, characterization, DFT and molecular docking of a biocompatible Zn-based MOF as a potential antimicrobial, anti-inflammatory and antitumor agent

Docking 1m17

Compound

Scoring energy (kcal/mol) (RMSD)

Involved amino acids

Type of interaction

Zn-MOF (AQ4 site)

−12.18(2.23)

Phe-771 (2.08 Å) and Glu-780

pro-770 (2.65 Å)

leu-694 (2.66 Å, 1.98 Å)

Backbone acceptor and two side chain acceptors

Metal contact

Backbone acceptor

Zn-MOF (sit finder)

−9.93(2.24)

Lys-721

Asp-813 (2.78 Å)

Lys-851

Asp-831 (2.40 Å and 2.51 Å)

Ala-698

Side chain donor

Side chain acceptor

Backbone acceptor

Metal contact

Backbone acceptor

AQ4

−4.78(2.80)

Lys-721 (2.86 Å)

Side chain donor

Doxorubicin

−5.45(2.62)

Thr-830 (2.44 Å)

Side chain acceptor

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