Table 3 Phytochemicals with high Docking scores (in kcal/mol) for at least one MPro conformation.

From: Unlocking the potential of phytochemicals in inhibiting SARS-CoV-2 MPro protein - an in silico and cell-based approach

Phytochemical Name

Docking scores

Conformation 1

Conformation 2

Conformation 3

Conformation 4

Conformation 5

Cynarin

-10.7

-5.7

-9.4

-3.9

-6.9

Demethoxycurcumin

-5.9

-8.0

-6.9

-5.8

-4.9

Hexahydrocurcumin

-3.4

-4.7

-9.9

-7.1

-5.6

Withaferin A

-3.9

-4.8

-7.4

-4.6

-8.4

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