Tabernaemontana divaricata is a widely recognized traditional medicinal plant utilized for alleviating a variety of ailments. The objective of this study was to utilize nuclear magnetic resonance (NMR) techniques for the identification of bioactive compounds found in the flowers of T. divaricata. Furthermore, the study assessed the cytotoxic effects of the plant extracts on the Y79 cell line, which is a human retinoblastoma cell line in addition to focusing on the in silico molecular docking approach. The better result of column chromatography (CC) and thin layer chromatography (TLC) fraction was collected from chloroform: methanol in the ratio of 9.05:0.5 and 9:1. The isolated compound Apparicine was structurally confirmed by 1H-NMR spectrum. 1H-NMR spectrum of Apparicine revealed the presence of the olefinic group appearing at 5.45–5.75 ppm, and 13C NMR spectrum of Apparicine revealed 17 carbon signals including 8 aromatics, 1 methyl, 4 methylene, and 4 olefinic carbons. Using mass spectrometry, the chemical Apparicine was confirmed when the molecular ions [M+H]+ peak were observed at 265.12 m/z. When the cytotoxic effect of Apparicine’s bioactive constituent was examined using the 3-[4,5-dimethylthiazol-2-yl]-2,5 diphenyl tetrazolium bromide assay, it was shown that cell viability decreased as the concentration increased and the IC50 value of 26.88 μg/ml was reported. In silico molecular docking studies were conducted to analyze the Apparicine compound and determine its binding affinity with retinoblastoma proteins (1GUX, 2QDJ, 6KMJ, and 4YOO). The study demonstrated that Apparicine from T. divaricata possesses strong cytotoxicity and may be recommended as a ligand for cancer protein targets.
Key words: Tabernaemontana divaricata; Apparicine; Y79 human retinoblastoma cell line; cytotoxicity; in silico
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