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Table 1 Free binding energy of SAHA and TSA - Homo sapiens Class II HDACs Complexes

From: Identification of a better Homo sapiens Class II HDAC inhibitor through binding energy calculations and descriptor analysis

 

Free Binding Energy

 

SAHA

TSA

Homo sapiens Class II HDACs

APBS (kJ/mol)

AutoDock (kcal/mol)

APBS (kJ/mol)

AutoDock (kcal/mol)

HDAC4

-156.94

-6.16

-156.88

-7.73

HDAC5

-171.77

-7.44

-128.50

-8.19

HDAC6

-213.60

-5.05

-110.62

-5.88

HDAC7

-203.21

-7.42

-144.92

-9.28

HDAC9

-179.29

-6.09

-110.14

-7.85

HDAC10

-263.15

-6.72

-170.79

-7.98

  1. Free binding energy of Homo sapiens Class II HDACs-SAHA and TSA complexes obtained under APBS and AutoDock calculations. APBS add intermolecular Colulombic contributions to get the total electrostatic contribution to the binding energy, whereas AutoDock only calculated the sum of the intermolecular energy and the ligand's internal energy.