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生物物理学报 2002
MOLECULAR SIMULATION AND CONFORMATION ANALYSIS OF SOME ANALGESICS
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Abstract:
The chemical structure of YL-2,YL-12,YL-3 and YL-11, some of the Thiohydantion Derivatives, antibody of Enkephalinase, were simulated by the calculation of molecular mechanics and quantum chemistry. The molecular 3D structures were optimized. The dominant conformations and the energy of dominant conformations were obtained. The population of charges and the energy of Frontier Orbital were studied. By this theoretical calculation, the structure-activity relationship for antibody of Enkephalinase can be elucidated; the activity difference of antibody can be well analyzed; and the non-addictive Analgesics with higher activity can be constructed theoretically.
