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

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.

Significantly enhanced performance for phenol compounds removal by MOF-5 nano-composite via its surface modification

“…The SASA study can be used to determine the number of pollutant molecules dispersed in water. The average surface area of a molecule that is exposed to a solvent is described as the SASA 33 . This analysis compares the performance of MOF-5s in providing enough accessible areas to remove pollutant molecules.…”

Discovery of a New Class of Lipophilic Pyrimidine-Biphenyl Herbicides Using an Integrated Experimental-Computational Approach

“…SASA was determined using GROMACS SASA utility [ 60 ] with a 1.4 Å probe radius. Polar SASA ( SASA pol ) was defined as the total SASA of polar atoms (i.e., oxygens, nitrogens) and their attached hydrogen atoms [ 61 ]. Polar SASA change (∆ SASA pol ) was defined as: ∆ SASA pol = SASA pol, bound − SASA pol, unbound where SASA pol, bound and SASA pol, unbound are the polar SASA in bound and unbound states, respectively.…”

“…SASA was determined using GROMACS SASA utility [60] with a 1.4 Å probe radius. Polar SASA (SASA pol ) was defined as the total SASA of polar atoms (i.e., oxygens, nitrogens) and their attached hydrogen atoms [61]. Polar SASA change (∆SASA pol ) was defined as:…”