Crystal structure, cytotoxicity, chemical reactivity, drug-likeness, and in silico studies of anthothecol from Khaya grandifoliola

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Abstract
A furanoid limonoid, anthothecol (1), was isolated from Khaya grandifoliola(Welw.) C.DC., along with seven known compounds. Their structures were confirmed by NMR spectroscopic comparison with literature data. This study provides a definitive structural revision of anthothecol and integrates crystallographic data with DFT calculations, drug-likeness profiling, and target-based in silico studies. While the inhibitory effect of anthothecol on MCF-7 breast cancer cell proliferation has been previously reported, this work complements prior findings by providing the first X-ray crystal structure, absolute configuration assignment, and target-based in silico studies. Anthothecol demonstrated potent cytotoxicity against MCF-7 breast cancer cells (IC50 = 8.1 µM). Its favorable ADMET profile and stable binding mode to estrogen receptor alpha (ERα), revealed by molecular docking and dynamics, suggest a potential mechanistic pathway for its activity. The integration of crystallographic, computational, and biological data establishes anthothecol as a promising limonoid scaffold for further research as an anticancer agent.