MedPServer: A database for identification of therapeutic targets and novel leads pertaining to natural products

Natural products have been the source of treatment for various human diseases from time immemorial. Interests in natural product‐based scaffolds for the discovery of modern drugs have grown in recent years. However, research on exploring the traditional medicinal systems for modern therapeutics is severely limited due to our incomplete understanding of the therapeutic mechanism of action. One possible solution is to develop computational approaches, based on ligand‐ and structure‐based screening tools, for fast and plausible target identification, leading to elucidation of the therapeutic mechanism. In the present work, we present two methods based on shape‐based and pharmacophore search to predict targets of natural products and elucidate their mechanism, and to identify natural product‐based leads. These methods were tested on an in‐house developed database of medicinal plants that include information from a largely unexplored North‐East region of India, known as one of the twelve mega biodiversity regions. However, depending on the choice of the lead molecules, any existing databases can be used for screening. MedPServer is an open access resource available at http://bif.uohyd.ac.in/medserver/. An open access server called MedPServer is developed with the following functionalities to accelerate natural product‐based drug discovery: A method for the fast identification of potential therapeutic targets of active ingredients in medicinal plants and rapid elucidation of the therapeutic mechanism of natural products as well as lead identification based on natural products. An in‐house developed database of hitherto unexplored medicinal plants from one of the 12 important mega biodiversity regions located in North‐East region of Indian subcontinent.