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

Background This study was conducted to evaluate the analgesic activity of different extracts of Lippia alba ( L. alba ) along with in silico evaluation of analgesic activity of the isolated compounds from L. alba against cyclooxygenase-2 enzyme and ADME/T analysis of isolated compounds. Method In vivo analgesic activity of different extracts of L. alba was evaluated by acetic acid-induced writhing, tail immersion and hot plate on Swiss albino mice of either sex. In silico activity of the isolated compounds and ADME/T analysis were performed by Schrödinger-Maestro (Version 10.1) and OSIRIS Data warrior (version 4.6.1) softwares. Results Three different extracts (Methanolic extract: ME; Petroleum ether extract: PEE; Dichloromethane extract: DCME) of 250 mg/kg and 500 mg/kg doses were used in the experiments to evaluate analgesic activity. In acetic acid-induced writhing test, significant results were seen for PEE (500 mg/kg) and DCME (500 mg/kg), which were 53.09 ± 2.87 & 50.09 ± 4.24%, respectively. In tail immersion test, the best latency time was found at + 60 min for PEE (500 mg/kg) which is (5.65 ± 0.25) sec. For hot plate test, DCME at a dose 500 mg/kg showed the highest increase in latency time, which was 13.48 ± 0.33 s. In the case of in silico evaluation of analgesic activity, the compounds such as geranial, neral, (E)-caryophyllene, caryophyllene oxide, mussaenide, and 8-epi-loganin meet the condition of Lipinski’s rule of five. Among these safe compounds, 8-epi-loganin showed the best docking score of − 8.17 kcal/mol against cyclooxygenase-2 enzyme (PDB ID: 6COX), which was almost similar to that of the standard drug, Celecoxib (− 11.11 kcal/mol). Conclusion In conclusion, L. alba can be a potent source of analgesic medicine and further modification and simulation studies are required to establish the effectiveness of 8-epi-loganin.