Table 3 Molecular docking results of p53 with flavonoids

1a

CYS124, LEU114, HIS115, VAL122, SER121, SER116, THR123, ALA119

VAL122 (4.50)

SER121 (2.62)

THR123 (3.01)

−7.74

1b

CYS124, LEU114, HIS115, VAL122, SER121, SER116, THR123, ALA119

VAL122 (4.22)

SER121 (2.15)

−7.77

2

LEU114, SER116, PRO142, CYS124, VAL122, THR123, SER121

VAL122

(4.83, 3.28)

SER116 (2.14)

CYS124 (4.03)

−8.42

3

THR123, CYS124, THR140, PRO142, LEU114, VAL122, SER116, ALA119

VAL122 (4.95)

ALA119 (3.81)

SER116 (4.76)

SER116 (2.14)

CYS124 (4.03)

−8.44

4

LEU114, SER116, THR140, CYS124, VAL122, PRO142, THR123, ALA119

VAL122 (4.86)

ALA119 (4.94)

SER116 (4.79)

CYS124 (5.77)

SER116 (1.75)

CYS124 (3.88)

THR123

(2.87, 2.74)

−8.17

5

LEU114, SER116, ALA119, VAL122, THR123, CYS124, PRO142, THR140

ALA119 (5.37)

VAL122 (4.98)

CYS124 (5.32)

PRO142 (5.45)

CYS124 (3.41)

THR123 (2.50)

−9.0

6

ALA119, THR118, ARG283, PRO278, VAL122, GLY279, ARG280, LYS120, CYS277

PRO278 (4.91)

ARG280

(3.69, 5.40)

CYS277

(3.70, 3.84)

LYS120

(2.83, 3.96, 4.63)

VAL122 (3.33)

ARG280 (1.96)

GLY279

(1.77, 2.39)

−8.68

7a

CYS277, LYS120, GLN136, PRO278, THR123, VAL122, GLY279, ARG280, ARG283, THR118, ALA119

PRO278 (4.80)

ARG280

(3.67, 5.40)

CYS277

(3.69, 4.00)

LYS120

(4.62, 3.90,2.82)

ARG280 (1.95)

GLY279 (2.34, 1.70)

VAL122 (3.24)

GLN136 (2.95)

−8.83

7b

CYS277, LYS120, GLN136, PRO278, THR123, VAL122, GLY279, ARG280, ARG283, THR118, ALA119

PRO278 (4.80)

ARG280

(3.67, 5.40) CYS277

(3.69, 4.00)

LYS120

(4.62, 3.90, 2.82)

ARG280 (1.95)

GLY279 (2.34, 1.70)

VAL122 (3.24)

GLN136 (2.95)

−8.83

10

ARG282, HIS115, PRO128, THR125, PHE113, LEU114, TYR126, SER116

VAL216 (5.48)

ILE195 (4.05)

ALA161 (1.64)

HIS214 (2.12)

LEU194 (1.71)

−6.63

11

ALA161, ILE195, ALA159, TYR205, HIS193, LEU194, HIS214, GLN192, ARG174, VAL173, VAL216

ARG282 (3.96)

PRO128 (5.22)

THR125 (2.99)

LEU114 (1.75)

TYR126 (1.94)

−8.33

12

ASN200, PRO219, GLU221, GLU224, PRO222, CYS229, SER227, THR231

PRO219 (1.95)

ASN200 (1.75)

GLU224 (2.47)

CYS229 (2.13)

−7.23

13

ALA276, LYS120, CYS277, PRO278, VAL122, GLY279, ARG280, ARG283, THR118, ALA119

PRO278 (4.83)

CYS277

(3.41, 3.80)

ARG280

(3.78, 5.21)

LYS120

(4.66, 3.91, 2.94)

ARG280 (1.92)

VAL122 (3.37)

GLY279

(2.33, 1.73)

−8.22

icaritin

CYS124, THR123, VAL122, THR140, PRO142, SER116, LEU114

LEU114 (4.44)

SER116 (4.07)

VAL122 (3.22,5.43)

CYS124 (3.65)

THR123 (2.59)

−8.53