. 2020 Jun 26;10:10462. doi: 10.1038/s41598-020-67112-4

Table 3.

Free energy of binding of the compounds with antiproliferative effects against HDAC1, HDAC6 and HDAC8 obtained using the MMGBSA method^a.

HDAC1	FEB^b	ΔEvdw^c	ΔEelec^d	ΔGGB^e	ΔGSA^f	Polar^g	Nonpolar^h
FH27	−1.6153	−48.572	11.960	41.2212	−6.224	53.1812	−54.796
YSL-99	−23.632	−37.568	−12.969	32.1939	−5.2883	19.2249	−42.8563
YSL-106	−15.21	−53.225	−3.1995	47.353	−6.1385	44.1535	−59.3635
YSL-109	−21.29	−55.998	−10.796	52.5679	−7.0636	41.7719	−63.0616
YSL-112	−17.862	−58.685	7.8076	40.0951	−7.0799	47.9027	−65.7649
YSL-116	−14.147	−48.161	−1.5793	41.8915	−6.2982	40.3122	−54.4592
YSL-121	2.5817	−51.013	26.555	32.9591	−5.9194	59.5141	−56.9324
YSL-125	−2.6567	−49.37	35.3306	17.7303	−6.3474	53.0609	−55.7174
TSA	−6.7754	−43.166	17.2393	24.9624	−5.8115	42.2017	−48.9775
HDAC6	FEB^b	ΔEvdw^c	ΔEelec^d	ΔGGB^e	ΔGSA^f	Polar^g	Nonpolar^h
FH27	−11.114	−27.296	2.3508	17.7179	−3.8874	20.0687	−31.1834
YSL-99	−21.391	−36.127	−34.073	53.8762	−5.0668	19.8032	−41.1938
YSL-106	−2.1265	−39.457	−3.0172	49.3126	−5.2188	46.2954	−44.6758
YSL-109	−10.488	−41.373	−8.3282	44.7596	−5.5466	36.4314	−46.9196
YSL-112	0.3457	−37.519	−7.9263	50.4008	−4.6101	42.4745	−42.1291
YSL-116	4.1838	−34.8674	−20.228	65.0665	−5.7877	44.8385	−40.6551
YSL-121	−17.977	−31.547	−63.657	81.8689	−4.6418	18.2119	−36.1888
YSL-125	15.2455	−45.498	32.7453	34.1884	−6.1907	66.9337	−51.6887
TSA	−13.825	−28.234	−32.349	50.5371	−3.7793	18.1881	−32.0133
HDAC8	FEB^b	ΔEvdw^c	ΔEelec^d	ΔGGB^e	ΔGSA^f	Polar^g	Nonpolar^h
FH27	10.5606	−35.149	10.5555	39.8472	−4.6935	50.4027	−39.8425
YSL-99	12.9324	−28.784	−0.3995	46.3877	−4.2718	45.9882	−33.0558
YSL-106	−11.346	−34.388	−33.614	61.6079	−4.9523	27.9939	−39.3403
YSL-109	16.5194	−37.752	19.7418	39.5541	−5.0239	59.2959	−42.7759
YSL-112	−5.0453	−44.672	−4.3563	50.0299	−6.0464	45.6736	−50.7184
YSL-116	0.0635	−42.224	15.1292	32.5402	−5.3817	47.6694	−47.6057
YSL-121	6.3736	−35.485	−13.08	59.2932	−4.3547	46.2132	−39.8397
YSL-125	−26.383	−40.522	−80.572	99.3852	−4.674	18.8132	−45.196
TSA	−15.012	−25.169	−39.216	53.3842	−4.0107	14.1682	−29.1797

^aAll energies are in kcal/mol, ^bFEB = Free energy of binding, ^cΔEvdw = Contribution to the FEB from the van der Waals energy, ^dΔEelec = Contribution to the FEB from the electrostatic energy, ^eΔGGB = Contribution to the FEB from the polar solvation energy, ^fΔGSA = Contribution to the FEB from the solvent accessible surface energy