Phytochemical Investigation, In Silico/In Vivo Analgesic, and Anti-inflammatory Assessment of the Egyptian Cassia occidentalis L.

Cassia occidentalis L., from Fabaceae family phytochemical screening, revealed several biologically active principles mainly flavonoids and anthraquinones. GLC analysis of the lipoidal matter afforded 12 hydrocarbons: 9-dodecyl-tetradecahydro-anthracene (48.97 %), 9-dodecyl-tetradecahydro-phenanthrene (14.43 %), and 6 sterols/triterpenes: iso-jaspisterol (11.99%) and fatty acids were palmitic acid (50 %), and Linoleic acid (16.06%). Column chromatography led to the isolation of fifteen compounds (1-15), elucidated using spectroscopic evidence. First report of undecanoic acid (4) from the family Fabaceae, while p-dimethyl amino-benzaldehyde (15) was first time isolated from a natural origin. Eight compounds isolated for the first time from C. occidentalis L.; β-amyrin (1), β-sitosterol (2), stigmasterol (3), camphor (5), lupeol (6), chrysin (7), pectolinargenin (8), and 1, 2, 5-trihydroxy anthraquinone (14) besides five known compounds previously isolated; apigenin (9), kaempferol (10), chrysophanol (11), physcion (12), and aloe-emodin (13). In-vivo evaluation of anti-inflammatory and analgesic effects of C. occidentalis L. extracts where the n-butanol and total extracts showed the highest activities. The percentage of the inhibitory effect of the n-butanol extract was 29.7 at a dose of 400 mg/Kg. Furthermore, identified phytoconstituents were docked into the active sites of enzymes nAChRs, COX-1, and COX-2 to evaluate binding affinity. Phyto-compounds Physcion, aloe-emodin, and chrysophanol were found to have a good affinity for targeted receptors compared to co-crystalized inhibitors, validating the analgesic and anti-inflammatory effects of the phytochemicals.