Bel Youssouf Gbetnkom Mountessou

A recent review on Penicillium species highlighted steroids as a taxonomic marker of this genus.

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.

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.

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 the first complete structural and pharmacological characterization of anthothecol. Single-crystal X-ray diffraction definitively established its absolute configuration, correcting prior ambiguities and enabling accurate computational modeling. For the first time, crystallographic data are integrated with density functional theory (DFT) calculations, drug-likeness profiling, 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.

The present work reports the bioguided isolation of constituents from the ethanol extract of Holarrhena floribunda stem bark, their identification by UHPLC-ESI-QTOF-MS/MS identification, and the in silico prediction of the pharmacokinetic and toxicity parameters. The crude extract, along with its n-hexane and alkaloid-rich fractions, displayed moderate to good antiplasmodial activity in vitro against chloroquine-sensitive (3D7) and multidrug-resistant (Dd2) strains of Plasmodium falciparum, with IC₅₀ values ranging from 6.54 to 43.54 µg/mL. Seventeen steroidal alkaloids (1–17) were identified in the most active fraction using UHPLC-ESI-QTOF-MS/MS, based on their fragmentation patterns and analysis with the Structural Similarity Network Annotation Platform for Mass Spectrometry (SNAP-MS). Furthermore, bioguided isolation of the ethanol extract yielded twenty-one compounds (3, 5, 10, 14–16, 18–31), whose structures were elucidated by spectroscopic methods. Among them, compounds 5, 14, and 27 showed the highest potency against the two strains of P. falciparum, with IC₅₀ values between 25.97 and 55.78 µM. In addition, the in silico prediction of pharmacokinetic parameters and drug-likeness using the SwissADME web tool indicated that most of the evaluated compounds (1, 3–5, and 14–16) complied with Lipinski’s rule of five.

Four previously undescribed phenazine-derived pigments (1–4), along with seventeen known compounds, were isolated from a Fusarium solani strain cultured on solid rice medium.

Malaria continues to pose a significant global health burden, driving the search for novel antimalarial agents to address emerging drug resistance. This study evaluated the antiplasmodial potential of Ziziphus mauritiana Lam. (Rhamnaceae) roots through an integrated phytochemical and pharmacological approach. The ethanol extract, along with its derived fractions, demonstrated potent in vitro activity against the chloroquine-sensitive Plasmodium falciparum strain 3D7 (Pf3D7), with the ethyl acetate-soluble (IC₅₀ = 11.35 µg/mL) and alkaloid-rich (IC₅₀ = 4.75 µg/mL) fractions showing particularly strong inhibition. UHPLC-DAD-ESI-QTOF-MS/MS-based molecular networking enabled the identification of thirty-two secondary metabolites (1–32), comprising twenty-five cyclopeptide alkaloids (CPAs), five of which had not yet been described (11, 20, 22, 23, 25), and seven known triterpenoids. Bioactivity-guided isolation yielded thirteen purified compounds (5, 6, 14, 26–30, 32–36), with betulinic acid (30; IC₅₀ = 19.0 µM) and zizyberenalic acid (32; IC₅₀ = 20.45 µM) exhibiting the most potent antiplasmodial effects. Computational ADMET analysis identified mauritine F (4), hemisine A (10), and nummularine R (21) as particularly promising lead compounds, demonstrating favourable pharmacokinetic properties, low toxicity profiles, and predicted activity against both family A G protein-coupled receptors and evolutionarily distinct Plasmodium protein kinases. Quantitative analysis revealed exceptionally high concentrations of key bioactive constituents, notably zizyberenalic acid (24.3 mg/g) in the root extracts. These findings provide robust scientific validation for the traditional use of Z. mauritiana in malaria treatment while identifying specific cyclopeptide alkaloids and triterpenoids as valuable scaffolds for antimalarial drug development. The study highlights the effectiveness of combining advanced metabolomics, bioassay-guided fractionation, and computational pharmacology in natural product-based drug discovery against resistant malaria strains.