Phytochemical characterization and biological evaluation of Agapanthus africanus: A combined experimental and in silico study.

Agapanthus africanus L. (Amaryllidaceae) is a traditional herbal remedy widely used in South African traditional medicine. The phytochemical and biological profiles of this medicinal species have been rarely reported. Therefore, the current study evaluates the chemical composition of the total extract and different fractions of the subterranean organs of A. africanus along with their anti-diabetic, antioxidant, and anti-proliferative activities for the first time. As a result, a group of eight metabolites belonging to different chemical classes, including flavonoids, fatty acids, phenolic acid derivatives, and steroids were isolated and identified for the first time using different chromatographic and spectroscopic techniques. Among the tested fractions, the ethyl acetate fraction exhibited the highest phenolic and flavonoid contents (82.00 ± 1.85 mg gallic acid equivalent/g dried sample and 110.6 ± 2.2 mg rutin equivalent/g dried sample, respectively), as well as the highest DPPH scavenging properties (IC 50 =151.59 ± 1.36 μg/mL). The same fraction showed promising α -glucosidase inhibitory potential and anti-proliferative activity against HCT-116 (human colon cancer) (IC 50 = 53.75 ± 0.36 and 8.51 ± 0.5 μg/mL, respectively). Ultimately, molecular docking analysis of the isolated metabolites revealed their moderate to promising binding affinities to α-glucosidase, α-amylase, catalase, and CDK2 enzymes, highlighting their potential contribution to the observed effects of A. africanus. These results provide new insight into the potential of A. africanus as a natural source of medicinally relevant metabolites. [Display omitted] • The chemical composition, antioxidant, anti-proliferative and antidiabetic activities of A. africanus were explored. • A group of steroids, fatty acids, flavonoids, and phenolic acid derivatives were isolated from A. africanus for the first time. • The ethyl acetate fraction exhibited remarkable phenolic and flavonoid contents. • The ethyl acetate fraction exhibited the highest antioxidant, cytotoxic and α-glucosidase inhibitory potentials. • Molecular docking of the isolated metabolites showed their interesting binding ability to a group of targeted enzymes. [ABSTRACT FROM AUTHOR]