Pharmacological bioactivity of Ceratonia siliqua pulp extract: in vitro screening and molecular docking analysis, implication of Keap-1/Nrf2/NF-ĸB pathway

Abstract Inflammation is interfaced with various metabolic disorders. Ceratonia siliqua (CS) has a higher pharmaceutical purpose. The research aimed to investigate the biofunction of CS pulp aqueous extract (CS-PAE) with an emphasis on its integrated computational approaches as opposed to different specific receptors contributing to inflammation. The extract was assessed for its chemical and phenolic components via GC–MS, LC–MS, HPLC, and total phenolic and flavonoid content. In vitro, bioactivities and molecular docking were analyzed. Findings indicate that CS-PAE demonstrated higher scavenging activities of nitric oxide, 1,1-diphenyl-2-picrylhydrazyl radical, superoxide anion, hydrogen peroxide, and anti-lipid peroxidation (IC50 values were 5.29, 3.04, 0.63, 7.35 and 9.6 mg/dl, respectively). The extract revealed potent inhibition of RBCs hemolysis, acetylcholine esterase, monoamine oxidase-B, and α-glucosidase enzymes (IC50 was 13.44, 9.31, 2.45, and 1.5 mg/dl, respectively). The extract exhibited a cytotoxic effect against prostate cancer Pc3, liver cancer HepG2, colon cancer Caco2, and lung cancer A549 cell lines. Moreover, CS-PAE owned higher antiviral activity against virus A and some bacteria. When contrasting data from molecular docking, it was reported that both apigenin-7-glucoside and rutin in CS-PAE have a good affinity toward the Keap-1/Nrf2/ NF-ĸB pathway. In conclusion, CS-PAE showed promise in therapeutic activity in metabolic conditions