Abstract
The chemical and physical characteristics of several flavonoid compounds such as geraniol, thymoquinone, betaine, apigenin, N-acetylcysteine, catechin, l-carnosine, epigallocatachin, and saponarin were examined in this work. Numerous molecular properties of all flavonoid compounds used in this study were calculated using the Calculate Molecular Properties module of Accelrys Discovery Studio v20.1.0.19295.0. These properties included molecular polar surface area, total solvent accessible surface area, and heat of formation. We used the MCNPX general-purpose Monte Carlo code in combination with the Phy-X PSD software to determine gamma-ray interaction parameters such as attenuation coefficients, effective atomic numbers, and buildup factors. The findings indicate that the flavonoids’ elemental compositions have a direct effect on their chemical and physical properties. Additionally, a synergistic interaction of chemical and physical behaviors has been observed. Among the flavonoids studied, saporanin was shown to have the highest polar surface area and solvent accessible surface area, as well as the highest stability. Additionally, saporanin had the strongest gamma-ray attenuation characteristics across a broad photon energy range. It may be inferred that saporanin’s elemental structure enables a synergistic relationship between its chemical and physical characteristics. The findings of this study may contribute to the evaluation of saporanin’s hypoglycemic, antibacterial, and hepatoprotective effects.
Highlights
Free radicals contain one or more un-shared electrons in their outer orbits [1, 2]
Geraniol, thymoquinone, betaine, apigenin, N-acetylcysteine, catechin, L-carnosine, epigallocatachin, and saponarin were extensively analyzed in terms of chemical and physical attitudes
The results showed that elemental compositions of the flavonoids have a direct impact on chemical and physical behaviors
Summary
Free radicals contain one or more un-shared electrons in their outer orbits [1, 2]. They exist as both organic and inorganic molecules. Free radicals react with unsaturated fatty acids, DNA molecules, and sulfhydryl bonds in protein molecules and damage cells and tissues [2, 3]. The active property of radicals is related to the diffusion distance. Since hydroxyl radical is extremely active, it reacts immediately where it is formed without the need for diffusion farther from the cell part where it occurs. There is an auxiliary defense mechanism consisting of antioxidant vitamins A, E, C, and lipoic acid [4–6]
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