This study characterizes the plant community associated with Agave americana L. in the Béni-Saf region (northwestern Algeria) and evaluates the bioactive potential of its compounds through an in silico approach. Floristic surveys were conducted using the Braun–Blanquet method. The biological spectrum was dominated by therophytes and chamaephytes, reflecting adaptation to Mediterranean climatic constraints. Mediterranean elements constituted the dominant biogeographical group, confirming the Mediterranean character of the study area. Six compounds belonging to steroidal sapogenins, flavonoids, and phenolic acids were selected and docked against cyclooxygenase-2 (COX-2; PDB ID: 5IKR) using AutoDock Vina. Hecogenin exhibited the most favorable binding affinity (−9.1 kcal/mol), followed by kaempferol (−7.1 kcal/mol) and gitogenin (−6.9 kcal/mol). These results highlight both the ecological characteristics of the plant community and the potential interest of A. americana as a source of bioactive compounds. However, these in silico findings require further validation through complementary computational and experimental studies.