摘要
采用分子力学及分子动力学理论,分子模拟红曲红素的化学结构,得到1 atm,298.15 K时的优势构象及其能量(-1 245.278 kcaL/mol)。应用密度泛函理论的量化计算,研究分子的电荷分布,结果表明,C1、C3、C4、C5、C6、C7、C9、C10、C11、C12、O21组成的共扼体系所含净电荷数为-0.418 45,约占分子总负电荷数的14.3%;正电荷主要分布于C3、C16、C19,其电荷数分别为0.129 57、0.116 4、0.156 964。借助理论计算可推测红曲红素分子有3个反应活性部位,即由C19-O20-O28-C2组成的内酯基,以及C3-O21、C16-O17构成的2对羰基;并解释了红曲红素分子的衍生化机理,为红曲红素衍生物的进一步开发提供理论指导。
Through the calculation of molecular mechanics and molecular dynamics, the geometry structure of Monascorubrin was simulated. Besides, the dominant conformation and its potential energy with - 1 245. 278 kcal/mol under the condition of 1 arm, 298. 15 K was found. The charge population of the molecule was studied by the calculation of density function theory, and the result showed that the net charge of the conjugated system consisting of C1, C3, CA, C5, C6, C7, C9, C10, C11, C12 and O21 was - 0. 418 45, about 14.3 percent of total negative charge in the whole molecule. Meanwhile, the positive charge was mainly populated in C3, C16, C19, with the net charge of 0. 129 57,0. 116 4,0. 156 964 respectively. On the other hand, through the theory calculation, it was speculated that there was three active reaction positions in the Monascorabrin molecule, for example, the intramolecular ester group composed of C19, 020, 028, C2; and the other two carbonyl groups, consisting of C3, O21 and C16, O17 respectively. Based on the above analysis, the principle of its derivation is interpreted, so as to provide theory guide for the further derivation of Monascorubrin.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2010年第3期341-346,共6页
Computers and Applied Chemistry
基金
福建省重大科技项目(2003Y008)资助课题
关键词
分子模拟
优势构象
密度泛函理论
红曲红素
molecular simulation, dominant conformation, density function theory, Monascorubrin
