Objective To study the interaction between the withanolide A and its simplified structure hydrindane-δ-lactone analogues with smoothened ( SMO) receptor based on molecular docking. Methods The molecular docking study of withanolide A and its hydrindane-δ-lactone analogue were performed using SMO receptor 5L7I as a receptor template by in silico software. Results It was found that withanolide A and its hydrindane-δ-lactone analogue interacted with central region of heptahelical transmembrane domain of SMO protein, whether it bounded to the two key amino acid residues on the active pocket was closely related to biological activity. Conclusion The binding information of withanolide A and its analogues with SMO protein 5L7I can help to simplify the structure for withanolides and design a novel smoothened receptor inhibitor.%目的 基于分子对接探讨醉茄内酯A及其结构简化的类似物与Smoothened受体之间的相互作用.方法 采用计算机软件,以Smoothened受体5L7I为受体模板,对醉茄内酯A及其类似物进行分子对接研究.结果 醉茄内酯A及其类似物与SMO蛋白5L7I的7次螺旋跨膜域的中心部位产生相互作用,与活性口袋的2个关键氨基酸残基结合是否牢固与生物活性密切相关.结论 醉茄内酯A及其类似物与SMO蛋白5L7I对接的结合位点信息有助于醉茄内酯类的结构简化和新型Smoothened受体抑制剂设计.
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