In silico profiling of histone deacetylase inhibitory activity of compounds isolated from Cajanus cajan

Adewole, Kayode; Ishola, Adebayo; Olaoye, Ige

doi:10.1186/s43088-021-00191-y

Beni-Suef University Journal of Basic and Applied Sciences

Table 3 Binding free energies of selected protein–ligand complexes

From: In silico profiling of histone deacetylase inhibitory activity of compounds isolated from Cajanus cajan

S/N	Complex	ΔGvdw	ΔGelec	ΔGpolar sol	ΔGsasa	ΔGbind KJmol⁻¹
1	HDAC1-Givinostat	− 43.22 ± 1.11	− 10.19 ± 2.17	50.27 ± 3.14	− 17.27 ± 1.02	− 31.49 ± 1.21
2	HDAC1-Betulinic acid	− 45.61 ± 2.10	− 15.14 ± 3.22	61.33 ± 1.05	− 24.32 ± 1.47	− 23.74 ± 2.11
3	HDAC1-Genistin	− 31.53 ± 3.11	− 17.37 ± 1.15	44.59 ± 2.15	− 31.52 ± 6.98	− 35.83 ± 2.19
4	HDAC1-Orientin	− 51.62 ± 4.20	− 17.43 ± 2.01	63.12 ± 1.15	− 37.10 ± 3.47	− 43.03 ± 2.57
5	HDAC1-Vitexin	− 45.21 ± 3.25	− 21.47 ± 1.87	71.09 ± 2.47	− 41.02 ± 1.28	− 36.61 ± 3.21
6	HDAC3-Givinostat	− 62.25 ± 2.45	− 35.52 ± 2.21	52.21 ± 2.16	− 41.26 ± 3.15	− 86.82 ± 3.15
7	HDAC3-Betulinic acid	− 52.57 ± 3.15	− 42.02 ± 1.14	55.25 ± 3.14	− 31.41 ± 2.14	− 70.75 ± 2.05
8	HDAC3-Genistin	− 63.17 ± 2.11	− 42.52 ± 1.47	49.27 ± 1.14	− 39.52 ± 1.59	− 95.94 ± 2.45
9	HDAC3-Orientin	− 72.15 ± 2.32	− 46.23 ± 1.58	63.16 ± 2.28	− 20.32 ± 3.47	− 56.39 ± 5.20
10	HDAC3-Vitexin	− 82.15 ± 4.25	− 32.17 ± 2.58	89.55 ± 4.87	− 10.22 ± 1.11	− 34.99 ± 4.17
11	HDAC8-Givinostat	− 59.32 ± 4.17	− 36.26 ± 2.08	75.20 ± 3.17	− 21.22 ± 3.33	− 41.60 ± 4.20
12	HDAC8-Betulinic acid	− 63.42 ± 2.56	− 54.10 ± 3.39	85.85 ± 3.33	− 19.45 ± 2.78	− 51.12 ± 5.01
13	HDAC8-Orientin	− 71.67 ± 2.89	− 32.54 ± 4.32	79.21 ± 3.71	− 27.19 ± 6.42	− 52.19 ± 4.22
14	HDAC7-Givinostat	− 69.23 ± 5.17	− 43.87 ± 3.83	83.22 ± 2.17	− 15.20 ± 5.29	− 45.08 ± 4.57
15	HDAC7-Betulinic acid	− 33.11 ± 4.44	− 52.12 ± 3.15	89.52 ± 5.26	− 34.26 ± 4.09	− 29.97 ± 3.84
16	HDAC7-Genistin	− 68.55 ± 6.03	− 44.11 ± 4.18	91.22 ± 5.29	− 24.28 ± 2.74	− 45.72 ± 2.98

ΔGvdw = van der Waal energy, ΔGelec = electrostatic energy, ΔGpolar sol = polar solvation energy, ΔGsasa = solvent accessible surface area energy, ΔGbind = Binding energy

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