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本文采用Gaussian98程序用量子化学从头算RHF方法对10种呋喃甲醛缩N4-取代苯基氨(硫)脲药物进行了计算。研究了这10种化合物抗消化溃疡病的生物活性与量化参数间的关系,发现该类药物的生物活性与LUMO轨道的能量和成分有较好的线性关系,表明该类药物在发挥其生物活性时以接受电子为主。呋喃环和羰基区可能是该类药物的活性区域。为此类药物的合成和开发提供了理论基础。
In this paper, Gaussian98 program using ab initio quantum chemical calculation of RHF method of furanformaldehyde N4-substituted phenyl ammonia (sulfur) urea drugs were calculated. The relationship between biological activity and quantification parameters of these 10 compounds against peptic ulcer disease was studied and it was found that there was a good linear relationship between the bioactivity of these drugs and the energy and composition of LUMO orbital, indicating that these drugs exert their biological activity When to accept the electronic. Furan ring and carbonyl region may be the active region of these drugs. For the synthesis and development of such drugs provides a theoretical basis.