Antioxidant and Antiproliferative Potential of Bioactive Molecules Ursolic Acid and Thujone Isolated from Memecylon edule and Elaeagnus indica and Their Inhibitory Effect on Topoisomerase II by Molecular Docking Approach

Table 8

Docking results of ursolic acid and thujone with topoisomerase II (1QZR).

Compounds	Docking score	GLIDE energy (kcal/mol)	Interactions D–H···A	D···A distance (Å)
Target protein: 1QZR (single chain)
Ursolic acid	−4.2933	−37.82	(O–H···O) ASN142	2.79
			PHE362 (N–H···O)	2.93
			(O–H···O) THR27	2.85
Thujone	−5.4444	−16.964	GLN365 (N–H···O)	2.98
			TYR28 (O–H···O)	3.05
			GLN365 (N–H···N)	3.15
CDX (cocrystallized ligand)	−7.0166	−35.33	(O–H···O) THR363	3.30
			(N–H···O) THR363	3.16
			(N–H···O) PHE362	3.32
			(O–H···O) PHE362	2.80
			PHE362 (N–H···O)	3.46
Target protein: 1QZR (double chain)
Ursolic acid	−8.0312	−51.86	(N–H···O) ARG77A	3.36
			THR195B (O–H···O)	2.86
Thujone	−8.1810	−27.38	TYR144A (O–H···O)	2.94
			TYR28B (O–H···O)	2.93
			(O–H···O) THR27A
CDX (cocrystallized ligand)	−12.105	−56.86	GLN365A (O–H···N)	3.24
			GLN365A (O–H···N)	2.74
				2.73

D, donor; A, acceptor.