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The Rafflesiaceae family consists of three genera of parasitic plants – Rafflesia, Rhizanthes, and Sapria – with purported ethnobotanical and ethnomedicinal properties. In this study, the inhibitory properties of 21 characterized metabolites associated with Rafflesia and Sapria were tested against eight proteins linked to human diseases – including seven pathogenic-associated HMGCR, VEGFR2, acetylcholinesterase, NMT, H1N1 neuraminidase, GSK3-β, and estrogen receptor α, and one plant-pathogenic associated Colletotrichum chitin deacetylase. Each metabolite was tested using drug-likeness screening, screening metabolite activity, and molecular docking to eight diseases and microbial physiological processes. Hydrogen bonds and hydrophobic interactions between metabolite ligands and protein residues were characterized. Molecular dynamics were also assessed to analyze the stability of the protein-ligand interaction. Our results indicate that the gallotannins and flavonol phenolics from Rafflesia and Sapria display high inhibitory potential against disease proteins. All metabolite-protein pairs displayed stable fluctuations. However, some compounds disobeyed LRO5 drug-likeness and displayed moderate bioavailability and synthetic accessibility, so an improved drug delivery method is required. All 21 metabolites are available in other popular edible plants (mainly tea and certain berries) and could be used to create artificially mixed metabolite-based medicine to prevent the exploitation and endangerment of wild Rafflesia and Sapria populations. Our activity likelihood screening and molecular docking data indicate that Rafflesia and Sapria metabolites possess considerable potential as anti-cholesterol, respiratory antiviral, wound-healing, and antifungal properties. To protect Rafflesiaceae plants in the wild, metabolites can be assessed from other plant sources and combined as an artificial herbal mix. |
