The Quantum Chemistry Study Of The Drug Molecules And The Functional Coordination Compounds

The relationship between the structure and the characteristics of series of the drug molecules and the functional coordination compounds were systematic studied by the quantum chemistry.In the first part of this paper, we introduced the development of computer chemistry and the research actuality of QSAR(Quantitative Structure-Activity Relationships), the calculation methods and theories of the quantum chemistry were also introduced.Two types of the quantum chemistry study have been carried out in this paper.1.Quantum chemical Studies on QSAR of series of drug molecules. In the fourth chapter, the quantitative structure-activity relationship of Bifendete derivatives was investigated by molecular dynamics and quantum chemical ab initio method. And the quantitative relationship between activity of the compounds and E_HOMO, logP and Φ was analyzed by using a stepwise multiple regression (SMR) based on Hansch-Fujita approach. In the fifth chapter, the geometry structures of 1,3-diazaspiro [4,5/4] dec/non-l-en-4-one derivatives were optimized by means of the self-consistent ab initio restricted Hartree Fock-(RHF). And a correlative equation between the bioactivities and E_LUOM, ClogP and CMR was well established. The sixth chapter, the quantitative structure-activity relation-ship (QSAR) of...