Volatile and semi-volatile compounds of Tephrosia purpurea and its medicinal activities: Experimental and computational studies

Abstract The volatile and semi volatile compounds of Tephrosia purpurea L. PERS (TP) were analyzed by using the high-resolution gas chromatography (GC-HRMS). The aqueous extract of TP (whole plant) was tested for medicinal activities including antioxidant, ant-diabetic and anti-inflammatory assays. The GC-HRMS analysis have confirmed the presence of 2-methoxy-4-vinylphenol, sucrose, 2,3,4,5,6,7-hexahydroxyheptanal, 4-(3-hydroxyprop-1-enyl)-2-methoxyphenol, n-hexadecanoic acid, 9,12-octadecadienoic acid, (E)-1,3-diacetoxypropan-2-yl octadec-9-enoate, 1,3-dihydroxypropan-2-yl pentadecanoate, (E)-1,3-dihydroxypropan-2-yl octadec-9-enoate and oleic acid. Based on the Inductively coupled plasma - optical emission spectrometric (ICP-OES) analysis the observed amount of essential metal ions for Ca, Mg, Fe, Co, Cu, Zn and Se was 869.16 ± 7.52, 285.21 ± 5.44, 25.12 ± 1.88, 7.58 ± 0.92, 1.04 ± 0.14, 28.85 ± 1.04 and 11.87 ± 0.78 mg/kg respectively. The aqueous extract of TP (whole plant) exhibited the antioxidant potential (>65%), anti-diabetic (68.45 ± 4.23%), anti-inflammatory (value of binding constants (k) was 5.23 ± 0.04 × 10 −5 μM −1 ) and antimicrobial (MIC values 23–52 mg/ml) qualities. The antioxidant and reactivity indices of the major phenolic compounds observed through the GC-HRMS analysis were validated by applying the density functional theory (DFT) studies. The DFT studies were performed at the B3LYP/6-31G(d) level of theory. The theoretical studies have revealed the antioxidant applications of 4-(3-hydroxyprop-1-enyl)-2-methoxyphenol and 2-methoxy-4-vinylphenol.