Profiling of Secondary Metabolites from Crassocephalum crepidioides (Wild Leafy Vegetable): Validation of Ethnomedicinal Claim by in-vitro and in-silico Studies

Abstract

Crassocephalum crepioides, labeled as poor man’s food is one of the neglected and underutilized vegetables in Nigeria. The objective of this paper is therefore to validate the ethnomedicinal claim and profile the secondary metabolites of Crassocephalum crepidioides (Wild Leafy Vegetable) using in-vitro and in-silico investigations. The identification of compounds in the leaf extract with the potential to inhibit 1Z32 alpha-amylase was carried out in-silico. Liquid Chromatography Mass Spectrometry (LCMS) was employed for analysis of the ethanolic leaf extract of this plant, it revealed the presence of sinapic acid, 3-Feruloylquinic acid, dihydroquercetin, malic acid, gallic acid in the extract. Site-directed multi-ligand docking of the identified compounds was performed on 1Z32 protein of alpha-amylase molecular target using the synthetic co-crystallized ligand from the protein. The binding affinity of 3-Feruloylquinic acid (-9.4 kcal/mol) is significantly the highest when compared with sinapic acid (-8.3 kcal/mol). The interactions of this molecule with the amino acids of the protein showed that the mechanism of its inhibitory action is similar to that of the co-crystallized ligand. This study validated an earlier report that the ethanol leaf extract from C. crepidioides showed excellent antidiabetic activity, however, the antidiabetic activity could occur through its alpha-amylase inhibitory activity. Data obtained revealed that C. crepidioides could be an important wild vegetable that could require further advanced exploration rather than neglect.

Keywords

• Crassocephalum crepioides;
• ligand;
• docking;
• neglected and underutilized vegetables