Integrated <em style="mso-bidi-font-style: normal;">In Vitro and <em style="mso-bidi-font-style: normal;">In Silico Evaluation of Red Sesbania grandiflora Flower Extract as a Potential Anticancer Agent

Cancer remains a major global health burden, with breast, lung, and cervical cancers representing the highest incidence rates. Conventional treatments such as chemotherapy and radiotherapy often cause significant side effects, prompting the exploration of natural product-based alternatives. This study aimed to evaluate the anticancer potential of red Sesbania grandiflora flower extract through integrated in vitro and in silico approaches. Methanolic extraction yielded ۳۷% concentrated extract. LC-HRMS analysis identified ۲۰۱ bioactive compounds classified into ten major groups, including alkaloids, phenolics, flavonoids, isoflavonoids, steroids, terpenoids, esters, lipids, amino acids, and miscellaneous compounds. Cytotoxic activity evaluated using the resazurin assay showed IC₅₀ values of ۶۵۷.۳۰ µg/mL (A-۵۴۹ lung), ۶۰۶.۷۰ µg/mL (HeLa cervix), and ۵۴۰.۶۰ µg/mL (MCF-۷ breast). Eight alkaloid compounds were further investigated through molecular docking against the MELK kinase protein (PDB: ۵TWY). Among them, compound ۴ exhibited the most favorable binding energy (−۵۹.۰۷ kcal mol⁻¹), exceeding that of the native ligand (−۵۴.۳۰ kcal mol⁻¹), with stabilization primarily mediated by hydrogen bonding and hydrophobic π-interactions. Density functional theory calculations revealed that compound ۴ possessed a smaller HOMO–LUMO energy gap and higher molecular softness, supporting its stronger binding affinity. These findings suggest that alkaloid constituents of red Sesbania grandiflora may serve as promising candidates for further anticancer drug development, although additional in vivo validation is required.

کلیدواژه ها:

Sesbania grandiflora ، LC-HRMS ، Cytotoxicity ، Molecular docking