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采用SIBFA(Sum of Interactions Between Fragments computed Ab initio)方法模拟了抗肿瘤药物石蒜内铵(LBT)与六组不同的双螺旋四聚核苷酸的相互作用。结果表明,LBT可能有A、B两种形式,且以与上下两对碱基平行的方式嵌插在寡核苷酸中。在这两种情况下,LBT与嘧啶(3’—5’)嘌吟的结合能力均强于与相反的嘌吟(3’—5’)嘧啶的结合;其中又以LBT与d(CCGG)_2的结合较强。根据计算获得的药物—寡核苷酸复合物的三维图象,显示LBT中季铵氮原子在化合物与寡核苷酸之间的氢键结合中起着重要的作用。
The SIBFA (Sum of Interactions Between Fragments computed Ab initio) method was used to simulate the interaction of the antitumor drug, Lactobalanide (LBT), with six different sets of double helix polynucleotides. The results show that the LBT may be A, B two forms, and with the upper and lower two pairs of bases in parallel inserted in the oligonucleotide. In both cases, the binding ability of LBT to purine (3’-5 ’) was stronger than that of the other purine (3’-5’) pyrimidine. LBT and dGCCGG _2 stronger combination. Based on the calculated three-dimensional image of the drug-oligonucleotide complex, it was shown that the quaternary ammonium nitrogen atom in LBT plays an important role in hydrogen bonding between the compound and the oligonucleotide.