Applied Biological Chemistry

Table 3 Free binding energies of the molecule MHC5 through MM-GBSA*

From: Development of morpholine ring-bearing halogenated α,β-unsaturated ketones as selective monoamine oxidase-B inhibitors

MD (ns)	ΔG Bind	ΔG Bind H-bond	ΔG Bind Lipo	ΔG Bind vdW
10	−144.36	−12.34	−34.41	−114.38
20	−141.14	−10.81	−33.17	−118.75
30	−140.12	−11.76	−30.46	−113.14
40	−131.74	−11.08	−31.33	−117.30
50	−140.57	−12.18	−31.51	−114.57
60	−147.24	−12.48	−32.39	−112.18
70	−142.78	−11.59	−31.85	−116.87
80	−144.36	−12.14	−34.00	−113.66
90	−154.49	−12.58	−32.87	−117.25
100	−144.06	−12.04	−32.12	−123.21

^*kcal/mol

Back to article page