In silico identification of drug targets for antifertility from natural products by differential reaction content analysis of metabolic pathways.

BACKGROUND: One of the major concerns of governments of developing and developed countries is to have a check on their population increase. Realising the importance of avoiding the harmful effects of synthetic compounds, scientists and researchers throughout the world are cooperating in efforts to design new and effective contraceptives from compounds of plant origin.
METHODS: In this paper, we compared 11 plant species by analysing compounds showing antifertility properties with respect to the metabolic pathways involved. The Kyoto Encyclopedia of Genes and Genome pathway database was the source of metabolic pathway information. Protein sequences and classification numbers of unique enzymes exclusively present in certain species were identified using the Expert Protein Analysis System.
RESULTS: Two enzymes, namely, L-aspartate dehydrogenase (EC no. 1.4.1.21) and trans-hexaprenyltranstransferase (EC no. 2.5.1.30), were identified as novel drug targets from the metabolic pathway analysis. Validation of the essential proteins identified through metabolic pathway comparison was done based on the literature information.
CONCLUSION: The in silico analysis resulted in identification of 2 enzymes that are predicted to be the targets for putative antifertility drug. These enzymes can further be modelled to obtain their 3-dimensional structures with the help of various protein structure modelling softwares.