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International Journal of Phytomedicine and Phytotherapy

Table 5 Docking result of Celecoxib and phytoconstituents isolated from L. alba with Cyclo-oxygenase-2 (PDB: 6COX) for analgesic activity

From: In vivo and in silico evaluation of analgesic activity of Lippia alba

Isolated compounds

InChI Key

Docking Score (kcal/mol)

Glide e model (kcal/mol)

Glide energy (kcal/mol)

Celecoxib

RZEKVGVHFLEQIL-UHFFFAOYSA-N

−11.11

−88.78

−56.89

Geranial

WTEVQBCEXWBHNA-JXMROGBWSA-N

−4.64

−30.92

−24.31

Neral

WTEVQBCEXWBHNA-YFHOEESVSA-N

−4.27

−29.83

−23.98

(E)-Caryophyllene

NPNUFJAVOOONJE-GFUGXAQUSA-N

−7.61

−25.64

−18.35

Caryophyllene Oxide

NVEQFIOZRFFVFW-RGCMKSIDSA-N

−6.77

−33.25

− 3.11

Allo-aromadendrene epoxide

XPGWKKLDFXNBPJ-PVNZKTJZSA-N

−7.97

−38.98

−21.11

8-epi-loganin

AMBQHHVBBHTQBF-OZIIXKNCSA-N

−8.17

− 38.66

−32.41

Mussaenoside

XBGJTRDIWPEIMG-DUMNYRKASA-N

−7.28

−34.58

−22.13