目的:利用理論對接方法對查爾酮類衍生物的可能活性作用進行虛擬評價。方法:選取12個查爾酮類衍生物，收集現(xiàn)有常見靶標的晶體結(jié)構(gòu)，利用Schr?dinger軟件進行計算，估算測試分子的非特異性對接得分，以分級標準評價選擇性。結(jié)果:查爾酮類衍生物的選擇性靶標涉及癌癥、糖脂代謝紊亂、心血管疾病、炎癥等。結(jié)論:虛擬評價發(fā)現(xiàn)的查爾酮類衍生物的活性作用與文獻報道相符，該技術具有較大的實用性，本研究為利用理論手段研究中藥成分的作用機制進行了有益的嘗試。

Objective: To evaluate the potential biological activities of chalcones by theoretical docking calculation. Methods: Twelve chalcones derivatives were selected as the ligands. Crystal structures of proteins related to common diseases were used as the receptors for calculation. The Schr?dinger software package was employed to dock the molecular into the targets. The grading standard was used to analyze the docking results. Results: Selective targets of chalcones were related to cancer, lipid metabolic disturbance, cardiovascular disease, inflammation, and so on. Conclusion: The biological activities of chalcones founded through virtual evaluation are in accordance with the reports and this technique has great practicality. The study is a meaningful attempt to discover the mechanism of active component in Chinese material medica with a theoretical method.

科技部支撐項目（項目編號：2007BAI41B00，課題編號： 2007BAI41B01）；天津市支撐項目（項目編號：07ZCKFSH00300）