Table VII.

Binding affinities and free energy estimation of the docked cryptotanshinone and dihydrotanshinone I to its target proteins.

A, Cryptotanshinone
Target protein	Estimated free binding energy	Estimated inhibition constant (Ki)	vDW+Hbond + desolv energy	Electrostatic energy	Total intramolecular energy	Frequency	Interact. surface
O00748	−5.24 kcal/mol	145.24 µM	−5.09 kcal/mol	−0.14 kcal/mol	−5.24 kcal/mol	100%	638.763
P23141	−7.06 kcal/mol	6.68 µM	−7.11 kcal/mol	+0.05 kcal/mol	−7.06 kcal/mol	100%	46.8.499
P22303	−5.78 kcal/mol	57.64 µM	−5.69 kcal/mol	−0.09 kcal/mol	−5.78 kcal/mol	100%	441.5
Q9UBT6	−0.51 kcal/mol	425.86 µM	−0.36 kcal/mol	−0.14 kcal/mol	−0.51 kcal/mol	10%	430.213
B, Dihydrotanshinone I
Target protein	Estimated free binding energy	Estimated inhibition constant (Ki)	vDW+Hbond + desolv energy	Electrostatic energy	Total intramolecular energy	Frequency	Interact. surface
O00748	−4.59 kcal/mol	428.85 µM	−4.37 kcal/mol	−0.22 kcal/mol	−4.59 kcal/mol	100%	658.163
P23141	−3.88 kcal/mol	1.44 µM	−3.90 kcal/mol	+0.03 kcal/mol	−3.88 kcal/mol	70%	482.697
P22303	−4.72 kcal/mol	344.74 µM	−4.75 kcal/mol	+0.03 kcal/mol	−4.72 kcal/mol	60%	455.875
Q9UBT6	+0.03 kcal/mol	−	+0.37 kcal/mol	−0.14 kcal/mol	−0.04 kcal/mol	20%	416.477