Therapeutic potential of Moringa oleifera-derived isothiocyanates: Targeting adenosine A1 receptors in heart failure management

Isothiocyanates (ITCs) are bioactive compounds found in various plants, including Moringa oleifera, and are known for their health benefits, such as anticancer and anti-inflammatory effects. This study examines the interactions between four Moringa oleifera-derived isothiocyanates (MITCs) and adenosine A1 receptors (A1R), which are important in cardiovascular, neurological, and other physiological functions. The SuperPred server was used for target prediction and confirmed a high binding probability of all MITC derivatives with A1R. Molecular docking analysis identified MITC-1 as the most promising compound based on its strong binding score. Further molecular dynamics (MD) simulations over 100 nanoseconds showed that the MITC-1–A1R complex had high binding affinity and remained stable, suggesting its potential as an A1R antagonist. Additionally, ADMET analysis indicated favorable drug-like properties for these compounds. These findings highlight the therapeutic potential of Moringa oleifera-derived ITCs in treating heart failure and other A1R-related disorders, providing a basis for future laboratory and clinical research.