Molecular docking of glucosamine-6-phosphate synthase in Rhizopus oryzae



Kamalika Banerjee1, Utkarsh Gupta1, Sanjay Gupta1, Gulshan Wadhwa2, Reema Gabrani1, Sanjeev Kumar Sharma1, Chakresh Kumar Jain1*



1Department of Biotechnology, Jaypee Institute of Information Technology, A-10, Sector-62, NOIDA, U.P., 201301, India; 2Department of Biotechnology (DBT), Ministry of Science & Technology, New Delhi-110003, India


Email; *Corresponding author


Article Type




Received November 03, 2011; Accepted November 08, 2011; Published November 20, 2011



Recent expansion of immunocompromised population has led to significant rise in zygomycosis caused by filamentous fungus Rhizopus oryzae. Due to emergence of fungal resistance and side-effects of antifungal drugs, there is increased demand for novel drug targets. The current study elucidates molecular interactions of peptide drugs with G-6-P synthase (catalyzing the rate-limiting step of fungal cell wall biosynthetic pathway) of R.oryzae by molecular docking studies. The PDB structures of enzyme in R.oryzae are not known which were predicted using I-TASSER server and validated with PROCHECK. Peptide inhibitors, FMDP and ADGP previously used against enzyme of E.coli (PDBid: 1XFF), were used for docking studies of enzyme in R.oryzae by Schrodinger-Maestro v9.1. To investigate binding between enzyme and inhibitors, Glide and Induced Fit docking were performed. IFD results of 1XFF with FMDP yielded C1, R73, W74, T76, G99 and D123 as the binding sites. C379 and Q427 appear to be vital for binding of R.oryzae enzymes to inhibitors. The comparison results of IFD scores of enzyme in R.oryzae and E.coli (PDBid: 2BPL) yield appreciable score, hinting at the probable effectiveness of inhibitors FMDP and ADGP against R.oryzae, with ADGP showing an improved enzyme affinity. Moreover, the two copies of gene G-6-P synthase due to extensive fungal gene duplication, in R. oryzae eliminating the problem of drug ineffectiveness could act as a potential antifungal drug target in R. oryzae with the application of peptide ligands.



2-amino-2-deoxy-D-glucitol-6-phosphate (ADGP), Docking, N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid (FMDP), Glucosamine-6-phosphate (G-6-P) synthase, Phylogenetics, Zygomycosis



Banerjee et al. Bioinformation 7(6): 285-290 (2011)

Edited by

P Kangueane






Biomedical Informatics



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