LC/MS/MS and GC/MS/MS metabolic profiling of Leontodon hispidulus, in vitro and in silico anticancer activity evaluation targeting hexokinase 2 enzyme.

Leontodon hispidulus Boiss is a wild annual plant growing in Egypt. The present study aims for the first time, to evaluate the phytochemical profile of the main secondary metabolites of the optimized ethanolic extract of the plant using Quadrupole Time-of-Flight Liquid chromatography-mass spectrometry and Gas chromatography-mass spectrometry. It also aims to assess the anticancer activity of its different fractions against the prostate carcinoma cell line. Moreover, an in-silico docking study was performed using the Hexokinase-two enzyme. LC-qToF-MS analysis revealed the tentative identification of 36 phenolic compounds including the glycosides of (luteolin, quercetin, kaempferol, apigenin, isorhamnetin, and daidzein), coumarines (esculin, esculetin, and daphnetin), and phenolic acids (chlorogenic, caffeic, quinic, P-coumaric, and rosmarinic). GC-MS/MS analysis revealed the presence of 18 compounds where palmitic acid, myristic acid, alpha-amyrin, and beta-amyrin were the major ones. The cytotoxic activity results revealed that methylene chloride and ethyl acetate fractions showed the highest cytotoxic activity against the PC3 cell line, with IC50 values of 19, and 19.6 µg/ml, respectively. Interestingly, the docking study demonstrated that apigenin-7-O-glucoside, luteolin-7-O-glucoside, kaempferol-3-O-glucuronide, quercetin-4'-O-glucoside, esculin, rosmarinic acid, chlorogenic acid, and α-amyrin exhibited high affinity to the selected target, HEK-2 enzyme.

Bioactive metabolites of hass and reed avocados targeting methicillin-resistant Staphylococcus aureus enterotoxin-like X via molecular modeling and cytotoxicity assessments.

The aim of this study is to estimate the nutritive values, metabolites of Hass and Reed Avocado cultivars and evaluate their antimicrobial and anticancer activities. Hass was rich in water soluble vitamins, iron and calcium while, Reed contains more fat soluble vitamins. Benzaldehyde and butyl phenol derivatives were the major volatile components identified by solid phase extraction in Hass and Reed, respectively. Naringenin and rutin were the major compounds identified in Hass and Reed by HPLC analysis respectively. Hass showed a promising antimicrobial activity, especially, against Methicillin-Resistant S. aureus (MIC = 7.81 µg/mL). Two targets sites were selected to investigate the mechanism of action of Hass, Staphylococcal Enterotoxin-like X and Serine/threonine kinases Proteins (STK). Molecular docking demonstrated high binding affinity of naringenin towards Enterotoxin-like X. However, high levels of rutin in Reed might account for its cytotoxic activity against colorectal adenocarcinoma. Avocado extracts may be used for developing potential antibiotics.