Quantum Mechanic Studies on Beta- Sitosterol Isolated from Avocado and Desoxyhemigossypol Isolated from Kenaf as Medicinal Compound

Two plants (Kenaf and Avocado), already known to have various medicinal properties since several decades ago, were evaluated for their antioxidant compounds. Most of these bioactive properties correlating with antioxidant activity of phenolic compounds found in the methanol extracts of the rest of the samples. In this investigation two molecules have been theoretically investigated through the quantum mechanical calculations. According to the obtained results of the structural optimization of the isolated Beta- Sitosterol and Desoxyhemigossypol in the gas phase, at the Hartree-Fock level. In this study, quantum chemical calculations using density functional theory and 6-31G*, 6-31G and 3-21G basis sets have been applied to analyze the substituent effect on the electronic structural properties including thermochemical parameters as a bioactive constituent of cotton and avocado plants. These calculated data were found to be a logical way in predicting the relative stability of cotton and avocado derivatives and can be useful for drug design of anticancer drugs and would open a new door for the researchers who are interested in natural products.

کلیدواژه ها:

Beta- Sitosterol ، Hartree - Fock ، quantum mechanical calculations ، bioactive properties