Table 9 Nonbonding interactions of the top six selected compounds and the standard with Cox- 2 (5 F19).

From: Unlocking the therapeutic potential of Catharanthus roseus leaves via in-vitro, in-vivo, and in-silico study

C. No

Type of interaction

Interacting AA residues

Bond category

Bond type

C4

H-bond

Conventional

GLY225

Hydrophobic bond

Pi-Alkyl

TRP139, PHE142

C5

H-bond

Conventional

THR62

Hydrophobic bond

Alkyl

PRO542, ALA543, ARG44, ARG61, PRO542

Pi-Alkyl

TYR373

C6

Hydrophobic bond

Alkyl

LEU145, LEU224

Pi-Alkyl

PHE142

C7

H-bond

Conventional

ASN375

Hydrophobic bond

Alkyl

LEU145

Pi-Alkyl

PHE142

C8

Hydrophobic bond

Alkyl

PRO542, ALA543, ARG44

Pi-Alkyl

PHE371

C9

Hydrophobic bond

Pi-Sigma

TYR115, PHE99

Alkyl

VAL89, ILE92, LEU93, ILE112

Pi-Alkyl

PHE96, PHE99, TRP100, TYR115

D2-Aspirin

H-bond

Conventional

CYS47, HIS39

Hydrophobic bond

Alkyl

ARG44, LEU152, ARG469, PRO153

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