Screening of Potential Breast Cancer Inhibitors through Molecular Docking and Molecular Dynamics Simulation

Table 2

Showing binding free energy scores and HOMO, LUMO, and MESP of hit potential compounds.

S.no	Compound ID	bind (kcal/Mol)	HOMO (eV)	LUMO (eV)	Solv. energy (kcal/Mol)
1.	Maybridge_55417	-59.958	-0.23966	-0.04770	-18.26
2.	NCI_30552	-44.559	-0.21548	-0.06670	-14.51
3.	Enamine_62410	-52.341	-0.13743	-0.03969	-8.88