Bioinformatics plays key role in creating useful information from raw biological data. So in this project a bioinformatics tool has been designed and linked to the in house developed database for analysis of medicinal plant extracts. Various small molecules i.e. alkaloids, flavonoid, glycosides are the main extracts from plants which are widely used as established therapeutics for an array of human diseases. The current work has focused mainly on those molecules. So we have designed an application which is capable of finding similarity among two small molecules based on their structure. This similarity tool combined with other tools such as molecular format conversion tool are designed to make the research process easy for end user. Finally we have created a tool for automated docking of selected similar molecules to a protein of interest. This process would identify new drug molecules. In addition, the target protein of interest can be sent for homology modeling directly from the application to get proteins with similar 3D structure and folding. Various permutations and combinations can be applied between ligand (small molecules) and the whole range of proteins. In nut a shell, the application utilizes a versatile algorithm for discovering newer ligands as well as newer target proteins to intervene various pathways leading to disease.
This application would definitely help the researchers to a great extent in finding new small molecules since the need of similar molecule finding is of great importance in drug discovery process
