药效团技术在抗感染新药研究中的应用

Application of Pharmacophore Modeling in Anti-infectious Drug Discovery

药效团(pharmacophore)是指药物分子中对活性起重要作用的"药效特征元素"及其空间排列形式。药效团技术作为1种发展迅速的计算机辅助药物设计方法,已广泛应用于虚拟筛选、全新药物设计、先导化合物优化和ADMET预测等新药的设计和研发过程中,可提高药物研发的成功率,降低研发成本,缩短研发周期。近年来,禽流感、甲流感及超级细菌等新型传染性疾病的出现,为抗感染新药研发提出了新的挑战,为此,综述近年来国内、外发表的有关药效团模建技术的研究进展及其在抗感染新药研发中应用的文献以促进计算机辅助药物设计手段在抗感染新药研发中的应用。

Pharmacophores are defined as an arrangement of molecular features or structural elements related to biological activity. Pharmacophore as a rapidly developed computer aided drug design method has been successfully and extensively applied in novel drug research and development, such as virtual screening, de novo design, leads optimi- zation and so on. It can effectively reduce the cost and time in drug development, as well as improve the success oppor- tunity. The recent outbreak of novel infectious diseases as avian influenza, swine flu and superbugs makes it new chal- lenge of new anti-infectious drug discovery. In this review, based on the recent published papers, the development of pharmacophore modeling technique is summeried as well as its application in novel drug discovery is described in order to prompt the application of CADD methods in anti-infectious drug discovery.