Lysophosphatidic acid (LPA) is a class of biologically active lipid molecules with important biological functions. LPA can induce various cellular responses through six LPA receptors (LPA1-6) on cell membranes to achieve its biological functions. This study utilized computer simulation tools such as AutoDock Vina and RosettaFold to investigate the binding sites of LPA1 and LPA4 to LPA molecules. Based on these results, this study could provide new insights for the subsequent development of extracellular antagonists and agonists, and facilitate drug formation for the treatment of cancer invasion.