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Table 2 Binding affinities of the 15 molecules used in flexible docking studies (kcal/mol)

From: Allergen fragrance molecules: a potential relief for COVID-19

 

BRD2

MPro

Lowest

Mean

SEM

Lowest

Mean

SEM

3-PROPYLIDENE PHTHALIDE

−6.7

− 6.63

0.07

− 7.0

− 6.83

0.09

BENZYL BENZOATE

−8.1

−7.95

0.10

−6.3

−5.83

0.17

BENZYL CINNAMATE

−8.3

−8.30

0.00

−6.8

−6.65

0.07

BENZYL SALICYLATE

−8.1

−7.88

0.09

−6.9

−6.70

0.07

BETA CARYOPHYLLENE

−7.4

− 7.40

0.00

−5.4

− 5.33

0.03

DIHYDROAMBRETTOLIDE

−8.0

− 7.83

0.17

−7.1

−6.97

0.09

GALAXOLIDE

−8.6

− 8.40

0.10

−7.4

−7.37

0.03

LYRAL

−6.8

− 6.63

0.06

−6.7

−5.58

0.39

SCLAREOL

−7.5

− 7.37

0.07

−8.0

−7.73

0.15

VERTOFIX (ALPHA ACETYL CEDRENE)

−6.9

−6.77

0.09

−7.2

−7.00

0.12

Artemisinin

−7.9

−7.75

0.09

−7.4

− 7.15

0.13

Favipiravir

−6.0

−5.75

0.22

−6.0

− 5.50

0.30

Hydroxychloroquine

−7.1

−6.85

0.10

−6.6

−6.30

0.12

Nigellidine

−8.8

−8.50

0.18

− 8.3

−7.83

0.21

Remdesivir

−8.9

−8.50

0.16

−8.4

− 8.10

0.18