Table 1 S1R/S2R affinities and anti-SARS-CoV-2 activity of a first set of PB28 analogs.

From: A conformational rearrangement of the SARS-CoV-2 host protein sigma-1 is required for antiviral activity: insights from a combined in-silico/in-vitro approach

General structure of PB28 and its analogs

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Compound

A or B

R

n

AKi nM S1R

BKi nM S2R

CIC50 (μM) SARS-CoV-2

PB2839

A

5-OCH3

3

0.38

0.68

0.299

(-)-R-PB2839

A

5-OCH3

3

0.63

0.49

0.309

( +)-S-PB2839

A

5-OCH3

3

0.13

1.18

0.455

140

A

5-OCH3

0

0.40

7.90

NOT ACTIVE

240

A

5-OCH3

1

0.31

16.4

5.90

340

A

5-OCH3

2

1.57

21.1

12.57

440

A

5-OCH3

4

1.54

3.58

0.320

540

A

5-OCH3

5

1.52

0.35

0.19

6

A

5-OCH3

6

3.07

103

1.32

740

A

H

3

0.61

0.68

0.438

840

A

H

4

0.036

14.6

0.317

940

A

H

5

1.45

7.85

0.19

1040

A

6-OCH3

3

0.36

5.42

0.47

1140

B

H

3

2.16

0.69

0.94

1240

B

H

5

2.40

0.57

0.52

1340

B

5-OCH3

3

1.57

9.24

0.306

1441

B

6-OCH3

3

3.16

9.02

NOT ACTIVE

1541

A

5-OH

3

5.40

2.66

NOT ACTIVE

1641

A

6-OH

3

0.69

1.12

NOT ACTIVE

1741

B

6-OH

3

6.78

26.4

NOT ACTIVE

1841

B

7-OH

3

5.48

11.8

NOT ACTIVE

  1. A,BKi values represent the mean of three experiments in duplicate, ± SEM is reported in the cited manuscript; AKi values from radioligand binding assay: [3H]-( +)-Pentazocine on guinea pig brain according to the generally accepted protocol; BKi values from radioligand binding assay: [3H]-DTG on rat liver masking with (+)-Pentazocine according to the generally accepted protocol; CDetection of viral genomes by RT-qPCR on Vero E6 cells infected with SARS-CoV-2 virus14. Listed values are one experiment that is representative of experiments performed at least three times.
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