Nutritional value, HPLC-DAD analysis and biological activities of Ceratonia siliqua L. pulp based on in vitro and in silico studies

The phytochemical, nutritional, and biological features of wild carob pulp from Tanzight (TN), Ait-Waada (AW), and Tizi-ghnayn (TG) in Azilal were studied. The results of the study reveal that the carob pulp examined has a low-fat level. AW had the most total sugar (78.34 +/- 3.00%), total reducing sugar (27.20 +/- 2.89%), crude fiber (14.21 +/- 1.23%), sucrose (24.303 +/- 0.038%), sodium (153.7 +/- 18.52 mg/kg), pH (5.599 +/- 0.05), and total polyphenol content (4134.50 +/- 17.91 mg GAE/100 g DW). TG has higher amounts of potassium (11373 +/- 153.7 mg/kg), calcium (4345 +/- 7.211 mg/kg), phosphorus (3551 +/- 175.1 mg/kg), magnesium (1347 +/- 52.43 mg/kg), fructose (7.635 +/- 0.012%), and total flavonoids (1678.08 +/- 24.05 mg RE/100 g DW). TN has the highest levels of crude protein (5.607 +/- 0.047%), moisture (9.33 +/- 0.57%), ash (4.16 +/- 0.02%), glucose (2.956 +/- 0.047%), and total condensed tannins (529.61 +/- 6.76 mg CE/100 g DW). The ethanol extract derived from AW exhibited noteworthy antioxidant activity, as evidenced by its total antioxidant capacity (TAC) of 1245.83 +/- 26.33 mu g ascorbic acid equivalent /mg extract and IC50 values of 18.45 +/- 1.41 mu g/mL, 124.98 +/- 5.21 mu g/mL, and 24.87 +/- 1.30 mu mol/mL for 2,2-Diphenyl-1-picrylhydrazil (DPPH), beta carotene (beta-Carotene), and 2,2'-azino-bis (3-& eacute;thylbenzothiazoline-6-sulfonate) (ABTS), respectively. Furthermore, AW has demonstrated significant antibacterial activity against a variety of bacterial and fungal strains using disc diffusion and broth dilution techniques. The analysed samples also demonstrated encouraging anti-cancer effects on MDA-MB-231, MDA-MB-436, and MCF-7 cancer cell lines. The biological activities were confirmed through molecular docking analysis, identifying naringin and quercetin 3-O-beta-glucoside as related compounds. Additionally, ADME analyses have revealed that all the synthetic compounds examined in this study demonstrate high intestinal absorption, meet Lipinski's criteria, indicating their potential suitability for oral drug development. Based on these findings, wild carob pulp from Azilal province may contain bioactive compounds and nutrients.