Theoretical investigation of Malva sylvestris L. in point of Nano Bio Technology

Abstract

Over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject of<br />intense experimental research. Plants represent a main source of natural antioxidants that might serve<br />as leads for the development of novel drugs. Malva sylvestris L. known to have various medicinal<br />properties since several decade ago, were evaluated for their antioxidant compounds ,Most of these<br />bioactive properties correlated with antioxidant activity of phenolic compounds found in the plant ,11<br />phenolic composed were isolated from water leaf extract of Malva sylvestris L. ,the main phenolic<br />acids identified in Malva sylvestris L. leave's are gallic , pyrogalllol ,vanillic , synergic , cinnamic and<br />chrisin acid .antioxidant and antiprotozoic activities quercetin is the major flavonoid in the human<br />diet and has been reported for their radical scavenging effect .They have been proved to have<br />potential preventive and therapeutic effects in many diseases . This study involves substitution of the<br />functional group of methyl in the active site of some terpenoids isolated from Malva sylvestris L.<br />with other functional groups such as F,Cl,and Br and calculations by keywords Opt, NMR,and Freq<br />for optimization and chemical shift calculations and drive thermodynamic parameters including<br />Enthalpy ,Gibbs free energy respectively. The quantum mechanics (QM) calculations were carried<br />out GAUSSIAN98 at NMR by using B3LYP methods with 6-31G basis set