International Journal of Phytomedicine and Phytotherapy
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 |