• SALAH A JASSIM College of Dentistry, Al Iraqia University, Baghdad-Iraq
  • NABAA B ALI Dept. of Chemical Engineering, College of Engineering, University of Diayla–Diyala-Iraq
Keywords: miswak, DFT, anti-dental caries, chemical compositions


The present study deals with quantum calculations to investigate some chemical descriptors of the main components of miswak extract to evaluate the most potent agents that used as anti dental caries between all the chemical components present in this plant. The chemical descriptors such as HOMO, LUMO, Energy gap, softness, hardness and electrophilicity was used as indicators to evaluate the activity of each component. Using hyperchem-8 package, density functional theory (DFT) was used as quantum method at the basis set L631G* with B3LYP function as the exchange–correlation. It can be concluded that benzyl isothiocyanate is considered as the potent agent that prevent dental careis due to the comparison of several chemical descriptors studied by DFT method


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