Molecular Polar Surface Area, Total Solvent Accessible Surface Area (SASA), Heat of Formation, and Gamma-Ray Attenuation Properties of Some Flavonoids

The chemical and physical characteristics of several flavonoid compounds such as geraniol, thymoquinone, betaine, apigenin, N-acetylcysteine, catechin, l -carnosine, epigallocatachin, saponarin were examined in this work. Numerous molecular properties all used study calculated using the Calculate Molecular Properties module Accelrys Discovery Studio v20.1.0.19295.0. These included polar surface area, total solvent accessible heat formation. We MCNPX general-purpose Monte Carlo code combination with Phy-X PSD software to determine gamma-ray interaction parameters attenuation coefficients, effective atomic numbers, buildup factors. findings indicate that flavonoids’ elemental compositions have a direct effect on their properties. Additionally, synergistic behaviors has been observed. Among flavonoids studied, saporanin was shown highest area well stability. had strongest across broad photon energy range. It may be inferred saporanin’s structure enables relationship between its characteristics. contribute evaluation hypoglycemic, antibacterial, hepatoprotective effects.