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

Table 2

Energy (atomic unit) of HOMO, LUMO, Gap, hardness, and softness of all drugs.

Molecules					Gap	Η (hardness)	S (softness)
Mitoxantrone	−0.2027	−0.1576	−0.0753	−0.0092	0.0822	0.0411	24.3161
D1	−0.2066	−0.1600	−0.0774	−0.0143	0.0825	0.0412	24.2248
D2	−0.2047	−0.1608	−0.0769	−0.0124	0.0838	0.0419	23.8578
D3	−0.2117	−0.1635	−0.0828	−0.0179	0.0806	0.0403	24.7892
D4	−0.2123	−0.1720	−0.0872	−0.0225	0.0847	0.0423	23.5932
D5	−0.2078	−0.1612	−0.0802	−0.0149	0.0810	0.0405	24.6883
D6	−0.2138	−0.1767	−0.0887	−0.0259	0.0879	0.0439	22.7298
D7	−0.2080	−0.1614	−0.0806	−0.0455	0.0808	0.0404	24.7494
D8	−0.2149	−0.1791	−0.0903	−0.0308	0.0888	0.0444	22.5098
D9	−0.2109	−0.1630	−0.0830	−0.0217	0.0799	0.0399	25.0250
D10	−0.2132	−0.1734	−0.0887	−0.0266	0.0846	0.0423	23.6211