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Table 4 Binding free energies of top scored compounds and control at the active site of ACE-2

From: Compounds of Citrus medica and Zingiber officinale for COVID-19 inhibition: in silico evidence for cues from Ayurveda

Compound name

No. of H bonds

Interacting residues

Binding free energy

XX5*

3

ASP367, LYS363, ASN368

− 31.39

Neohesperidin

3

ASN51, ALA348, ASP350

− 51.48

Hesperidin

4

TRP203, ASN394, SER511

− 59.87

10-Paradol

2

ARG273, LYS363

− 37.87

8-Paradol

3

ASN149, LYS363

− 51.27

Scopoletin

3

ASN149, ASN368, LYS363

− 40.32

10-Shogaol

3

ASN277, LYS363, ASP367

− 44.61

8-Gingerol

3

ASP367, LYS363

− 46.85

10-Gingerol

2

GLU406, ARG518

− 33.72