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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。
Using molecular mechanics and molecular dynamics theory, molecular simulation of the chemical structure of monascorubrin resulted in the dominant conformation and its energy (-1 245.278 kcaL / mol) at 1 atm and 298.15 K. Using the density functional theory calculations, the charge distributions of the molecules are investigated. The results show that the net charge of C1, C3, C4, C5, C6, C7, C9, C10, C11, C12, -0.418 45, accounting for about 14.3% of the total negative charge of the molecule. The positive charge is mainly distributed in C3, C16 and C19 with the charge numbers of 0.129 57, 0.116 4 and 0.156 964, respectively. Based on theoretical calculations, it can be deduced that there are three reactive sites of the monascorubrin molecule, that is, the lactone group consisting of C19-O20-O28-C2 and the two pairs of carbonyl groups consisting of C3-O21 and C16-O17. The derivatization mechanism of the farnesyl molecule provides theoretical guidance for the further development of the monascorubrin derivatives.