【摘要】 目的从理论上研究具有抗爱滋病作用的Calanolide四环香豆素衍生物的构效关系。方法用HyperChem 7．0半经验量化方法(AM1)计算或优化20个目标分子的分子结构和电性质。结果计算结果分析表明,环结构及其键合基团的差异影响分子构象,B、C环刚性比A、D环要强,呈现不同的空间取向；具有抗爱滋病活性化合物(1、4、6、9和12)的优势构象中,C1和C19在其环平面同侧,其角度约130°,而非抗HIV活性的化合物(7、14、15、16和19)的优势构象中,C1和C19在环平面的上下方；HOMO-1和LUMO+1能级变化幅度不大,而偶极矩差异较大；正电荷主要集中于C6、C7和C9上,负电荷主要集中于05、O14和016。结论具有抗爱滋病药效作用的Calanolide四环香豆素衍生物呈现相似的优势构象。这些结果可能为药物分子设计和相关酶的结构分析提供了某些信息和思路。更多还原

【Abstract】 Aim The structure-activity relationship of four cyclic coumarin’s derivatives of Calanolide for anti-AIDS were studied in theoretically. Methods The molecular structures and electronic properties of twenty containing four cyclic coumarin’s derivatives have been calculated or optimised by using Austin Model 1 (AM1) in half experience method of software HyperChem 7.0. Results The result of calculation shows that the differences of cyclic construction and its bonding group affect molecular conformation, the rigidity of B, C ring-type model is stronger than that of A, D ring, also appears different space spread;In ground state configuration, C1 and C19 atoms within anti-AIDS activity compounds(1, 4, 6, 9 and 12) locate on the corresponding cyclic plane side, while Cl and C19 atoms in compounds(7,14,15,16 and 19), which they have don’t anti-AIDS activity, locate on the up and low cyclic plane; energy levels of HOMO-1 and LUMO+1 change limit, but huge difference in moment of dipole; positive charge mainly concentrate on C6, C7 and C9, negative charge mainly concentrate on 05, 014 and 016. Conclusion The four cyclic coumarin’s derivatives for Calanolide with anti-AIDS pharmacological action were displayed similar preponderance conformation. These results may provide valuable information and thinking on the drug molecular design and related enzymic structure analysis.更多还原