Abstract:
Advanced technology such as high-throughput screening (HTS) was used in selecting desirable molecules that have the potential to become drug candidates in modern drug discovery. Therefore, suitable libraries should be designed. Many literature sources have shown that most drugs which passed clinical trials were derived from natural sources such as plants. Herbal remedies, derived from plants were used in many countries for a variety of health reasons. In China, there is an extensive history of using herbal medicines to treat diseases or to improve health state, while New Zealand has a relatively short history of using herbal remedies. Most records of using native plants for either medicinal or non-medicinal use were attributed to the Māori. Due to the history of geographical and climatic changes, New Zealand provides a distinctive and unique biota. Therefore, it can be expected that the flora in New Zealand contain bioactive compounds. This thesis mainly focuses on compiling and analysing a library of bioactive compounds found in native New Zealand medicinal plants, as numerous documented evidences has reflected that natural products are effective. In this research, a total of 474 compounds were investigated to see whether they have the potential in becoming leads in drug discovery and development. The Qikprop software was used to calculate the physiochemical parameters. Each bioactive compound found was categorized into three different chemical spaces: leadlike space, drug-like space and the known drug space, based on the molecular descriptor data. Results showed that 57.5% of the bioactive compounds were in the lead-like space, which suggests the potential of bioactive compounds in herbal remedies in New Zealand.
