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