Studies on the chemical constituents of the stems and leaves of Murraya euchrestifolia

The ongoing importance of natural products in drug discovery is highlighted by our investigation. We report the isolation of a novel carbazole alkaloid (1) and 18 known compounds (2−19) from Murraya euchrestifolia to identify potential anti-tumor agents. The structures of these compounds were elucidated through various spectroscopic analysis including NMR, MS, electronic circular dichroism (ECD), and NMR calculations. The isolated compounds were subsequently evaluated for their affinity towards the vascular endothelial growth factor receptor-2 (VEGFR-2) through affinity screening. Molecular docking simulations, employing a hybrid Lamarckian Genetic Algorithm (LGA) to select conformations with binding energies ranging from −6.9 to −10.1 kcal/mol, revealed that compounds 1, 6, 8, 10−14, 16, and 19 exhibited significant affinity for the VEGFR-2 protein. Furthermore, compounds 1, 6, 8, 13, and 19 demonstrated multiple binding sites with VEGFR-2, while compound 10 displayed the lowest binding energy (−10.1 kcal/mol). These findings provided a solid foundation for further investigation into the anti-tumor mechanisms of these compounds.