Isolation and computational characterization of a novel cyanogenic glucoside from Centaurea microcarpa with antiviral potential against SARS-CoV-2: DFT, ADMET, and molecular docking analysis

Abstract

This study reports the isolation and structural elucidation of a novel cyanogenic glucoside, 6′-methacrylate prunasin (6-MPr), from Centaurea microcarpa Coss. & Dur. The structure of 6-MPr was confirmed through spectroscopic techniques, including HRESI-MS NMR, and FTIR, revealing a molecular ion peak [M+Na]⁺ at m/z 364.1. Its antiviral potential against SARS-CoV-2 was assessed using in silico approach that integrates DFT calculations, ADMET profiling, and molecular docking. Results indicate that 6-MPr has good stability, favorable pharmacokinetic properties for oral administration, and strong binding affinities to key viral enzymes (Mpro, PLpro, RdRp, Nsp3). These findings highlight 6-MPr as a promising candidate for antiviral drug development, warranting further experimental validation.