In silico pharmacological prediction and cytotoxicity of flavonoids glycosides identified by UPLC-DAD-ESI-MS/MS in extracts of Humulus lupulus leaves cultivated in Brazil

Abstract

Ethanolic (EB) extract and hexanic (SH) and hydromethanolic (SEM) sub-extracts of Humulus lupulus leaves were submitted to cytotoxicity evaluation and to phytochemical methods. The effect of EB and SEM on cellular cycle was evaluated by propidium iodide method and the phases were quantified through flow cytometry. The cytotoxicity assessment was done using T24 and MRC5 cells, with EB and SEM (25–1200 µg/mL). By means of UPLC-DAD-MS/MS data were identified the flavonoids astragaline, nicotiflorin, kaempferol-7-O-rutinoside, robinin, hyperin, rutin, quercetin-7-O-rutinoside and manghaslin. EB (800 µg/mL) and SEM (1200 µg/mL) reduces the T24 cell viability. These extracts at 25 µg/mL stimulate the growth of MRC5 cells, evidencing a selective cytotoxicity. After 24 h of the treatment with extracts was not observed cycle arrest of T24 cells. The bioactivity prediction of the flavonoids was evaluated in silico through in house Active-IT software and PASSonline which indicated potential activity as antitumoral, cytotoxic, anti-inflammatory, antiparasitic, antimicrobial, antiviral and others.

Graphical Abstract

Keywords:

• Cytotoxicity
• flavonoids
• Humulus lupulus
• in silico prediction
• UPLC-DAD-MS/MS

Acknowledgements

The authors thank the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), (Finance code 001) and Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) for fellowships in the program ‘Science without Border’ (JCDL and VLA).

Disclosure statement

The authors declare that that are no competing interests.