Table 3.

The interaction profile of HDAC2 and drugs by iGEMDOCK analysis. Fitness (kcal mol⁻¹) is the total energy of a predicted pose in the binding site and it is calculated by the following equation: Fitness = VDW + Hbond + Elect. The terms, VDW, Hbond and Elect, indicate van der Waal energy, hydrogen bonding energy and Elect term is electro statistic energy, respectively.

drug	total fitness energy	VDW	Hbond	Elect
SAHA	−113.62	−80.11	−33.51	0
BRD-K75081836	−127.5	−85.63	−40.75	−1.12
Rifabutin	−96.35	−89.88	−6.47	0
KM-00927	−63.67	−59.38	−4.29	0