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The SPRIDA reaction mechanism and its analogues quantum chemical study of anti-HBV activity

Author: WangChunLu
Tutor: LiuPeiXun
School: Beijing Union Medical College
Course: Medicinal Chemistry
Keywords: Sophoridine Reaction Mechanism Quantum Chemical Calculations QSAR Heuristic Method
CLC: R285
Type: Master's thesis
Year: 2011
Downloads: 13
Quote: 0
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Abstract


Sophoridine (sophoridine, SR) is a kind of monomer alkaloid which is purified from Sophora alopecuroides L. The researchers found that it has many benefits for health, such as anti-tumor, anti-arrhythmia, anti-inflammatory, antibacterial, immune suppression and so on.Therefore, in this paper, on the base of the experiments, we study the mechanism of some reactions by the theory of quantum chemistry method. We calculate the structure characterization of intermediates and transition states and the energy change, getting the reaction kinetics and thermodynamics data to prove the authenticity and accuracy of the micro-reaction mechanism. The research provides a powerful theoretical basis for the development of new and effective synthetic approach in this kind of skeleton. On that basis, we optimize 10 kinds of Matrine typed Alkaloids structure using the quantum chemistry density functional methods (DFT), and analyze their anti-HBV activities. The structure of this paper is organized as follows:1. We investigate the reaction progress by density functional theory, optimize the geometric configuration of the reactants, intermediates, transitionstates and products, and confirm each intermediates and transition states structure through energy vibration analysis. And then the intrinsic reaction coordinate (IRC) method is performed to search the reaction path. The main theoretical prediction is consistent with the results of the experiment. The results show that:(1) In the reaction system, sophoridine formed hydrogen bond complexes with peroxide oxidants, and then was oxidized mainly into SPRIDA. (2) Aosaibosi obtained in the reaction mainly through amide hydrolysis and further oxidation by SPRIDA rather than sophoridine. (3) Oxidation reactions with hydrogen peroxide possess a better stereoselectivity than mCPBAs2. Starting from calculating the geometric and electronic structures of matrine typed alkaloids by DFT (B3LYP) method, the relationship of the matrines molecular structures and their anti-HBV activities were analyzed based on the theoretical calculation result, and the structure-activity relationship model was established by heuristic method (HM):A preferable QSAR equation was received IR=0.155-0.023*MSA+0.078*Sxy (R=0.82, q=0.72). Conclusion:Dipole, molecular surface area, stability of amide bond and Q C13 are important factors affecting the anti-HBV activities of such compounds.

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