Novel Xanthene-1,8-dione Derivatives Containing the Benzylic Ether Tail as Potent Cytotoxic Agents: Design, Synthesis, In Vitro, and In Silico Studies

Table 4

Binding energy of Daunomycin and 4a with DNA strand D (CPGPTPAPCPG). Energy is reported in Kcal mol⁻¹. The confidence interval was calculated by applying 106 cycles of bootstrapping.

Compound	Estimated free energy of binding (kcalmol^−1)	Mean binding energy (kcalmol^−1)	0.95% confidence interval (kcalmol^−1)	LE (kcalmol^−1/heavy atom)	RMSD (Å)
Daunomycin	−12.10	−12.06 (±0.034)	[−12.07, −12.05]	0.32	0.95
4a	−9.73	−9.54 (±0.14)	[−9.65, −9.43]	0.32	—