Development of the Chemical Composition of Raspberry Shoot Extract Using Theoretical and Experimental Methods based on Ionization Theory

The aim was to develop chemical composition of raspberry shoot extract using theoretical and experimental methods based on ionization theory. The quantification of phenolic compounds was accomplished through HPLC, the content of organic and phenolcarboxylic acids was determined by GC, molecular docking of the cyclooxygenase-2 (COX-2), phospholipase A2. nuclear factor kB (NF-kB), 5-lypoxygenase (5-LOX), nicotinamide adenine dinucleotide phosphate (NADPH) oxidase, myeloperoxidase, xanthine oxydase enzymes was carried out using the AutoDockTools 1.5.6 software, the anti-inflammatory activity was studied with the carrageenan edema method. The 11 compounds were identified by the HPLC and 36 compounds were detected by GC. The epicatechin (882.00 mg/100 g), (+)-catechin (480.00 mg/100 g), ellagic acid and its derivatives (459.00 mg/100 g), citric acid (49.21 mg/100 g), vanillic acid (2.59 mg/100 g) and levulinic acid (64.67 mg/100 g) were dominated in the obtained extract of raspberry shoots. The free energy of (+)-catechin-anion, epicatechin-anion was higher than (+)-catechin and epicatechin for the active sites of COX-2. phospholipase A2. NF-kB, 5-LOX, NADPH oxidase, myeloperoxidase, xanthine oxidase enzymes. Treatment with arginine-ionized raspberry shoot extract at a dose of 6.5 and 13.0 mg/kg showed a significant reduction of paw edema after 1. 2. 3 and 4 hours by 89.6 and 53.3, 49.4 and 53.3, 40.6 and 45.7, 45.9 and 45.2% compared with the control group, respectively. It has been established that (+)-catechin anion and epicatechin anion have a higher level of affinity than non-ionized (+)-catechin and epicatechin for the active centers of enzymes. The ionized extract showed a significantly higher anti-inflammatory effect than the non-ionized extract. In addition, there was a matching of experimental and theoretical doses in the study of anti-inflammatory activity.