Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study

Table 1

The stoichiometry, electronic energy, enthalpy, and Gibbs free energy in Hartree and dipole moment (Debye) of mitoxantrone and its halogenated derivatives.

Name	Stoichiometry	Electronic energy	Enthalpy	Gibbs free energy	Dipole moment (Debye)
Mitoxantrone	C22H28N4O6	−1516.1835	−1516.1826	−1516.2838	1.5477
D1	C22H27FN4O6	−1614.8728	−1614.8719	−1614.9746	1.3831
D2	C22H27FN4O6	−1614.8711	−1614.8702	−1614.9731	2.2832
D3	C22H27ClN4O6	−1973.6278	−1973.6269	−1973.7305	2.1425
D4	C22H27ClN4O6	−1973.6169	−1973.6159	−1973.7201	5.5153
D5	C22H27BrN4O6	−4077.6078	−4077.6068	−4077.7124	1.3627
D6	C22H27BrN4O6	−4077.5965	−4077.5956	−4077.6995	4.8794
D7	C22H27IN4O6	−8405.7319	−8405.7309	−8405.8375	1.4454
D8	C22H27IN4O6	−8405.7210	−8405.7201	−8405.8257	5.3011
D9	C23H27F3N4O6	−1851.3391	−1851.3382	−1851.4476	1.6814
D10	C23H27F3N4O6	−1851.3296	−1851.3287	−1851.4370	4.5242