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Abstract

The genus Aspergillus consorting with a prevalent air born filamentous fungal pathogen causing morbidity and mortality in immune compromised patients. Approximately 33.3 million people are HIV-positive and such persons are highly prone to various infections. To identify and prioritize antifungal drug targets, against fungal pathogens is required to develop new pharmaceuticals. Here, I would like to talk on comparative metabolic pathway analysis to identify the putative target and their characterization and virtual screening. We analyzed various enzymes from different biochemical pathways of Aspergillus. We identified eight enzymes including Keto-acid-reductoisomerase/1.1.1.86 (KARI) as the potential target. The enzyme KARI was found to be unique by comparing to host proteome through BLASTp analysis. The structure of KARI was modeled based on predicted structural homology to characterize the enzymes. The generated model had been validated by PROCHECK and WHAT IF programs. The Zinc library was generated within the limitation if Lipinski rule of five, for docking study. Based on the dockscore six molecules, ZINC00720614, ZINC01068126, ZINC09291743, ZINC02090678, ZINC00663057 and ZINC02284065, have been further studied for ADME/TOX analysis. These molecules were found to be pharmacologically active agonist and antagonist of KARI. This systematic evaluation of metabolic enzymes of pathogens reliable and conventional bioinformatics methods and can be extended to other pathogens of clinical interest. The target and their inhibitor which is reported in this paper could be an alternative for synthesis of the new kind of drug against Aspergilli..

Biography

V. K. Morya has graduated from the department of biotechnology, DDU Gorakhpur University. At present he is serving as faculty member in the Department of Biological Engineering, Inha University, Republic of Korea. He has served as Assistant professor in the Dept. Molecular and Cellular Engineering, Sam Higginbottom Institute of Agriculture, Technology and Science, India (2007-2010). He is actively involved in, to explore the molecular basis of skin pigmentation and aging; and target identification for antimicrobials. He has published 20 research papers, in reputed journals and serving as an editorial board member of repute.