计算机辅助药物靶标搜寻在探索中草药有效成分机制方面的应用

Application of Computer-Aided Drug Target Search in Probing Molecular Mechanism of Bioactive Chinese Natural Products

应用INVDOCK软件进行计算机搜寻药物靶标。研究结果显示该软件具有实际应用潜力及在普及型计算机上可进行运算的可行性。此方法除用于研究药物或先导化合物的未知医疗靶标及毒副作用靶标外 ,亦可用来研究中草药的作用机理。本研究应用INVDOCK寻找数个中草药有效成分的医疗作用靶标并同已知实验结果进行比较。结果表明INVDOCK可作为探索中草药机理的有效辅助工具。

A new computer method and its application software INVDOCK have been developed as a tool for searching putative protein and nucleic acid targets of a drug.Testing results for a number of therapeutic drugs demonstrated the applicability of INVDOCK,which runs efficiently on commonly used computers.INVDOCK has potential application in probing molecular mechanism of bioactive Chinese natural products(CNP) as well as in facilitating the prediction of unknown therapeutic and side effect and toxicity targets of drugs and drug candidates.In this work,the use of INVDOCK for identification of putative therapeutic and toxicity protein targets of several active CNPs was used and the results with available experimental finding were compared.Our study suggests that INVDOCK may potentially be used as a fast-speed and low-cost tool for facilitating the study of molecular mechanism and pharmacology of bioactive compounds from Chinese medicinal plants and natural products from other sources.