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/.

ClosIndb: A resource for computationally derived information from clostridial genomes.

Over the past few years, several clostridial genomes have been sequenced, and since then new sequencing projects are also under way. Clostridia is one of the most sequenced genera, and presently, complete genome sequences of 49 clostridial species are available in public archives. Unraveling this wealth of genomic information opens up potential avenues in clostridial research. In the present study, we have carried out in silico analysis to decipher the genomic data. Subsequently, a web resource, ClosIndb, has been developed which collates the computationally derived information associated with all clostridial genes. It features various aspects of coding regions as well as non-coding regions, such as putative orthologs, proteins physicochemical properties, operons and cis-regulatory elements. It provides users with comparative details of all clostridial proteins across the firmicutes. ClosIndb is a comprehensive resource for all completely sequenced clostridial genomes and is under constant development. ClosIndb is freely accessible at http://bif.uohyd.ac.in/closindb/.

OrFin: A web tool for detection of putative orthologs.

UNLABELLED: Identification of ortholog is one of the important tasks to understand a novel genome. It helps to assign functional annotations, from one organism to another organism. To identify the putative ortholog, Reciprocal Best BLAST hit (RBBH) method is known to be an efficient approach. OrFin makes use of the same approach to identify pair of orthologous proteins for a given set of sequences of two species. It is a user-friendly web tool which works with user defined parameters to search RBBHs. Results are produced in both html and text format. AVAILABILITY: This web tool is freely available at http://bifl.uohyd.ac.in/orfin.