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

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