AB INITIO and DFT Studies of Properties of Pyrimethamine-Sulfadoxine. Ab initio and DFT study of Some Malaria Drugs

      Аннотация: We have used AB initio and DFT Studies of the physico-chemical Properties of the malaria drugs Pyrimethamine and Sulfadoxine. In the first part,we have briefly look on the history of malaria, its cause and its effects to the society. The Raman Effect, the Raman Intensity and the variation of the total electron energy with polarizability and dipole moment have equally been studied. Also polarizability and hyperpolarizability are very useful in Pharmacology where they are used as descriptors in quantitative structural activity relationship (QSAR) and drug design. In next part, we have first of all presented an introductory over view of the theory underlying ab-initio electronic structure methods and density functional theory method. Secondly, we have described briefly the computer code used in obtaining the results we have presented in this work, geometric optimization and frequency optimization. Finally, in the last part we have presented and discussed the results.

Ключевые слова: DFT, Thermodynamics Properties, Malaria Drugs, RHF, Dipole moment, Polarizability, Hyperpolizability, Vibration Spectra, HUMO -LUMO Molecular Orbitals