Isolation, structural characterisation and in silico evaluation of new biflavonoids from Ficus racemosa L.

Biflavonoids, a unique group within the plant flavonoid family, consist of flavonoid dimers connected by either C-C or C-O-C bonds. Two new biflavonoids (2 R, 3 R) bis-3-O-galloyl-7,3′-dimethoxy dihydroquercetin (1) and (2S, 3S) [7-O-7]-bis 3-O-galloyl, 5-methoxy dihydroquercetin (2) were identified from the Ficus racemosa L. leaf extract. The structure was determined through techniques such as ultraviolet (UV) spectroscopic, nuclear magnetic resonance (1H NMR,13C NMR) spectroscopic, heteronuclear multiple bond correlation (HMBC) and mass spectrometry. Bioactivity and drug scores were evaluated through Osiris Property Explorer. The drug scores for compound 1 and compound 2 were found to be 0.38 and 0.39, respectively. Furthermore, both compounds and their derivatives were evaluated for ADME (absorption, distribution, metabolism, and excretion) and toxicity risk. Predicted scores suggested that the isolated novel dihydroquercetin possesses promising potential for biological activity and are relatively safe further explored for potential COX‑1/COX‑2 inhibitors and other important biological applications.