In Silico Antioxidant Activity of Six Volatile Constituents in Capsella bursa-pastoris

Capsella bursa-pastoris is a wild herb with high nutritional value that can be eaten raw or cooked in some countries. It is also used in the traditional medicine of many countries as an anti-bleeding agent and to relieve inflammation. This study aimed to identify the chemical composition of essential oil and assess the in silico antioxidant activity of six volatile constituents in Capsella bursa-pastoris grown in Syria. The essential oil was extracted and analyzed using gas chromatography-mass spectrometry (GC-MS). In addition, in silico pharmacokinetics and molecular docking of six volatile constituents (Phytone, Phytol, Farnesylacetone, Octa-3,5-dien-2-one, m-menthane, and beta-ionone) were performed on Xanthine oxidase (PDB ID: 1 FIQ). The results revealed the presence of thirty-eight compounds. The main compounds were hexahydrofarnesyl acetone (Phytone) at 20.2%, diacetyl-4,4',6,6'-tetramethoxy-2,2'-biphenyldiol at 8.46%, diisopropyl methylphosphonate at 6.45%, and beta-ionone at 5.24%. Farnesyl acetone and beta-ionone exhibited the highest binding affinity, ranging from -5.4 to -6.4 kcal/mol. The essential oil of Capsella bursa-pastoris is a potential source of antioxidants.