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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 compoundsInChI KeyDocking Score (kcal/mol)Glide e model (kcal/mol)Glide energy (kcal/mol)
CelecoxibRZEKVGVHFLEQIL-UHFFFAOYSA-N−11.11−88.78−56.89
GeranialWTEVQBCEXWBHNA-JXMROGBWSA-N−4.64−30.92−24.31
NeralWTEVQBCEXWBHNA-YFHOEESVSA-N−4.27−29.83−23.98
(E)-CaryophylleneNPNUFJAVOOONJE-GFUGXAQUSA-N−7.61−25.64−18.35
Caryophyllene OxideNVEQFIOZRFFVFW-RGCMKSIDSA-N−6.77−33.25− 3.11
Allo-aromadendrene epoxideXPGWKKLDFXNBPJ-PVNZKTJZSA-N−7.97−38.98−21.11
8-epi-loganinAMBQHHVBBHTQBF-OZIIXKNCSA-N−8.17− 38.66−32.41
MussaenosideXBGJTRDIWPEIMG-DUMNYRKASA-N−7.28−34.58−22.13