Members of the Costus genus are the conventional medicinal plants used in the therapeutic management of numerous ailments, especially for their antioxidant and pharmacological activities. The crude extract of Costus spicatus was profiled using high‐resolution GC–MS and LC‐MS/MS techniques to determine possible bioactive compounds that are vital to the antioxidant activity. A total of 52 and 63 bioactive compounds have been detected in GC–MS chromatograms using different solvents (methanol and ethanol) in C. spicatus leaf extracts, representing the presence of certain bioactive compounds. The identified bioactive compounds in both extracts which exhibit neuroprotective effects have been confirmed through various literature studies. They are cholestan‐3‐amine, loliolide, stigmasterol and methylprednisolone acetate, succinimide, fumaric acid, beta‐tocopherol and gamma‐tocopherol. The aqueous extract possessed the highest antioxidant activity for DPPH scavenging activity and lipid peroxidation inhibition assays, whereas the alcoholic aqueous extract showed superior efficacy for hydroxyl radical scavenging activity. In this study, we performed molecular docking and found that four compounds exhibited promising binding affinities with predicted binding sites on alpha‐synuclein. Notably, Androsta [17‐16‐b] furan‐5′‐imine, 4′‐methylene‐3‐methoxy‐N‐cyclohexyl‐ showed the highest docking interaction score of −7.4, indicating a strong binding affinity. These findings, combined with the presence of bioactive components in the crude extract of C. spicatus , suggest that this plant may possess neuroprotective properties, warranting further investigation for potential industrial applications in the development of neuroprotective agents.