TIPdb-3D: the three-dimensional structure database of phytochemicals from Taiwan indigenous plants
Chun-Wei Tung1, Ying-Chi Lin2, Hsun-Shuo Chang3
1School of Pharmacy, Kaohsiung Medical University, Kaohsiung 80708, Taiwan, PhD Program in Toxicology, Kaohsiung Medical University, Kaohsiung 80708, Taiwan and National Environmental Health Research Center, National Health Research Institutes, Miaoli County 35053, TaiwanSchool of Pharmacy, Kaohsiung Medical University, Kaohsiung 80708, Taiwan, PhD Program in Toxicology, Kaohsiung Medical University, Kaohsiung 80708, Taiwan and National Environmental Health Research Center, National Health Research Institutes, Miaoli County 35053, TaiwanSchool of Pharmacy, Kaohsiung Medical University, Kaohsiung 80708, Taiwan, PhD Program in Toxicology, Kaohsiung Medical University, Kaohsiung 80708, Taiwan and National Environmental Health Research Center, National Health Research Institutes, Miaoli County 35053, Taiwan cwtung@kmu.edu.tw.
Abstract:
The rich indigenous and endemic plants in Taiwan serve as a resourceful bank for biologically active phytochemicals. Based on our TIPdb database curating bioactive phytochemicals from Taiwan indigenous plants, this study presents a three-dimensional (3D) chemical structure database named TIPdb-3D to support the discovery of novel pharmacologically active compounds. The Merck Molecular Force Field (MMFF94) was used to generate 3D structures of phytochemicals in TIPdb. The 3D structures could facilitate the analysis of 3D quantitative structure-activity relationship, the exploration of chemical space and the identification of potential pharmacologically active compounds using protein-ligand docking. Database URL: http://cwtung.kmu.edu.tw/tipdb.
