Phytochemical Analysis and Anti‐inflammatory Potential of Floscopa Scandens Lour. and Exploring Ecdysterone as Promising Therapeutic Agent: An HR‐LCMS Screening and Molecular Docking Analysis
Sailaja Nambaaru, Preeti Nanda Sahu, Sunitha Katta, Veera Raghava Sharma Ganapavarapu, Kancharla Bhanukiran, Anik Sen · ChemistrySelect · 2024
Abstract This study delved into the exploration of bioactive constituent profiling of Floscopa scandens Lour. by using HRLC‐MS. The plant is well‐known as a folklore herb. It is extensively utilized in traditional medicine to address various ailments such as fractures, sore eyes, fevers, abscesses, pyoderma, and acute nephritis. This study aimed to explore the phytochemical composition of F. scandens and assess the anti‐inflammatory activity of the ecdysterone marker compound by molecular docking studies followed by MD simulations. Extracts were prepared using hexane, chloroform, and methanol solvents. Chromatographic techniques were applied to isolate compounds from the methanol extract, which underwent phytochemical screening via HR‐LCMS. Functional groups were assessed using NMR and Fourier transform infrared (FTIR), confirming the presence of bioactive compounds. HR‐LCMS analysis identified 21 phytoconstituents in the methanolic fraction, with ecdysterone being a prominent component characterized through spectroscopic techniques. Our findings confirm known molecules while unveiling new bioactive constituents, particularly highlighting the potential of ecdysterone as a novel chemical entity. Molecular docking and molecular dynamic simulation analysis further show the anti‐inflammatory properties of ecdysterone with various enzymes in the body.