Design, synthesis and anticancer activity of some novel thioureido-benzenesulfonamides incorporated biologically active moieties

Table 2 Binding scores and amino acid interactions of the docked compounds on the active site of mitogen activated kinase (MK-2)

Compound no.	S Kcal mol⁻¹	Amino acid interactions	Interacting groups	Type of interaction	H bond length Å
3	−15.4739	Leu 141	NH₂	H-bond (donor)	1.41
		Leu 141	SO₂	H-bond (acceptor)	2.96
		Asp 207	NH	H-bond (donor)	2.16
6	−13.1926	Lys 188	SO₂	H-bond (acceptor)	2.58
8	−17.6042	Lys 188	SO₂	H-bond (acceptor)	2.56
9	−10.2371	Asp 207	NH₂	H-bond (donor)	1.70
10	−18.9455	Glu 145	NH	H-bond (donor)	1.49
		Glu 145	NH	H-bond (donor)	1.85
		Lys 188	SO₂	H-bond (acceptor)	3.02
15	−13.5639	Lys 188	SO₂	H-bond (acceptor)	2.33
15	−13.5639	Asp 207	NH	H-bond (donor)	2.22
16	−20.1443	Lys 188	SO₂	H-bond (acceptor)	2.61

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