Molecular docking screening, dynamics simulations, ADMET, and semi-synthesis prediction of flavones and flavonols from the COCONUT database as potent bifunctional neuraminidase inhibitors


	The proposed semi-synthesis of compound 864. (i) Column chromatography (70% EtOH: 18.64 mg.g−1) (ii) ClCH2COCl, K2CO3, DCM, rt, 8–24h; (iii) K2CO3/KI, acetone, reflux, 25–30 h.

Part of: Ha T-K-Q, Pham-Khanh N-H, Nguyen T-K (2024) Molecular docking screening, dynamics simulations, ADMET, and semi-synthesis prediction of flavones and flavonols from the COCONUT database as potent bifunctional neuraminidase inhibitors. Pharmacia 71: 1-10. https://doi.org/10.3897/pharmacia.71.e114967