Abstract
The quantum chemical calculations of Nymphaeol C (C30H36O6) have been carried out using the density functional theory method, M06-2X in the 6-311+G (d, p) basis set. The HOMO, LUMO, molecular electrostatic potential, and physicochemical descriptors of the optimized structure have been evaluated at the same level of theory. Further, this study was designed to evaluate and compare the radical scavenging activity of Nymphaeol C in different solvent media using three potential working mechanisms. The results showed that Nymphaeol C can act as a good antioxidant molecule and it can be better understood by high-ELF localization domain population analysis, atoms in molecules analysis, non-covalent interaction analysis, Fukui analysis, and aromaticity indices evaluated by using the Multiwfn software package. Bond energy is an important concept to evaluate the potency of chemical bonds. The active antioxidant site in the title compound can be predicted more accurately. The molecule displays good drug-like characteristics, as expected by the examination of absorption, distribution, metabolism, excretion, and toxicity.
Published Version
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