The chemical activity of Juglone in different phases as a protective agent

Abstract

Juglone has a powerful antioxidant and antimicrobial effects due to the main active phenolic compound in the leaves and shell of a walnut. The aim of the current investigation is to determine the effect of Juglon (5-Hydroxy, 1, 4-naphthoquinone) in several phases as a natural agent. The electronic structures of Juglone (5-Hydroxy, 1, 4-naphthoquinone) has been studied by first-principles methods that contain electronic correlation and spin-orbital corrections. DFT, RB3LYP methods were used for the theoretical calculations by using 6?31+g(d,p) functional base. Juglone in the blood is a quite reactive substance while comparing the other phases (water, methanol, ethanol). Our theoretical results have determined the stability order, especially in the blood phase. The result of this calculation indicates that the stability of Juglone in water is the most. Juglone in blood phase acts as a radical scavenger and antimicrobial agent due to being unstable properties. In this study, Juglone, an important phytochemical in different phase solutions has been investigated by the theoretical application. The results of the molecular placement results, the most stable structure of Juglone, as the antiinflammatory and antiviral agent are the most important parameters for the experimental studies in finding the precursor compounds. © 2020 Elsevier B.V.