Table 3 Detail interactions for potential compounds with SARS-CoV-2 RBD.

From: Targeting the receptor binding domain and heparan sulfate binding for antiviral drug development against SARS-CoV-2 variants

Compound name

Interaction

LogP

H-bond

Bond length (Ã…)

Hydrophobic interaction

ACE

O40-NH2

R454

2.49

E465, R466, E471, Y473, Q474, P491

 − 1.02

O42-O

F456

3.26

O44-O

F456

3.11

O5-NH1

R457

2.78

O10-NH2

R457

2.87

O21-NH2

R457

2.87

O40-NH1

R457

2.51

O35-NZ

K458

2.75

O37-NZ

K458

2.55

O19-OD1

D467

3.02

O19-N

I468

2.72

O19-N

S469

3.01

O40-OG

S469

2.57

CAG

O21-NH2

R454

2.80

Y473, P491

 − 1.46

O21-O

F456

2.79

O25-NH1

R457

2.43

O15-N

K458

3.21

O33-NZ

K458

2.93

O23-O

S469

2.82

O23-OG

S469

2.62

O25-OG

S469

3.30

O39-OE2

E471

3.31

HYP

O9-O

R456

2.75

K458, S469, Y473

 − 0.54

O32-O

F457

2.70

O13-OE1

E471

2.68

ISO

O9-O

R456

2.75

K458, S469, Y473

 − 0.54

O32-O

F457

2.70

O13-OE1

E471

2.68

ORO

O15-NH1

R457

2.76

K458, I472, Y473

0.45

O15-OG

R469

2.65

O13-OG

R469

2.49

O11-O

E471

2.81

CGA

O25-O

F456

3.01

Y473

 − 1.46

O29-NH1

R457

2.59

O39-NH2

R457

2.75

O25-N

K458

2.90

O27-N

K458

2.80

O35-OD1

D467

3.32

O29-OC

S469

2.56

O23-O

E471

2.82

O21-O

I472

2.63

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