Peganum harmala is a significant medicinal aromatic plant used in traditional medicine and the subject of many studies. In this study, the phytochemical compound and mineral profile of the ethanol extract of the plant were identified quantitatively. Antioxidant properties were determined by total phenolic and flavonoid content, FRAP, DPPH, CUPRAC, ABTS, metal chelating, and phosphomolybdenum assays. Antidiabetic, anticholinergic, and skin care properties were specified by the inhibition of tyrosinase, α-glucosidase, α-amylase, BChE, AChE enzymes, respectively. In addition, binding interactions of major phytochemicals with all enzymes were investigated by molecular docking studies. The phytochemical compound of the extract contained significant bioactive components such as acacetin, gentisic acid, p-coumaric acid, quinic acid, rutin, apigenin, chrysin, while the mineral profile was rich in salt elements. AChE, BChE, tyrosinase, α-amylase, and α-glycosidase enzyme inhibitor results were determined as 2.99 mg GALAE/g, 4.14 mg GALAE/g, 35.8 mg KAE/g, 2.76 mmol ACAE/g, and 1.20 mmol ACAE/g, respectively. As a result, it was identified that it had antioxidant properties and strongly inhibited all enzymes except tyrosinase. The docking scores of major bioactive phytochemicals were found to be high. Thus, it was revealed that P. harmala has an important potential in drug research and treatment of some diseases.