Molecular docking and analysis of MEP2 protein in Candida albicans membrane
  • Article Type: Research Article
  • Eurasian Journal of Biosciences, 2020 - Volume 14 Issue 2, pp. 4373-4376
  • Published Online: 26 Oct 2020
  • Open Access Full Text (PDF)


MEP2 is an important protein for the transportation of ammonium from outside to inner cell for metabolisms and nutrition in Candida albicans. The drug design technique is the best tool to obstruction important mechanism of pathogenic organisms. MEP2 contain identical chain (A and B) which make a crystal structure of protein. Molecular docking of the MEP2 protein has been done by using COACH-D web tool and analyzing the structure by CASTp tool. The results showed that there are three ligands which can be used as inhibitors for MEP2 protein activity, these ligands are NME, XE and NH3 can act and conjugated in many pockets within protein structure.


  • Brito, A. S., Neuhauser, B., Wintjens, R., Marini, A. M., & Boeckstaens, M. (2020). Yeast filamentation signaling is connected to a specific substrate translocation mechanism of the Mep2 transceptor. In PLoS Genetics (Vol. 16, Issue 2).
  • Dabas, N., & Morschhäuser, J. (2007). Control of ammonium permease expression and filamentous growth by the GATA transcription factors GLN3 and GAT1 in Candida albicans. Eukaryotic Cell, 6(5), 875–888.
  • Jing, Z., & Feng, H. (2015). Studies on the Molecular Docking and Amino Acid Residues Involving in Recognition of Substrate in Proline Iminopeptidase by Site-Directed Mutagenesis. Protein Journal, 34(3), 173–180.
  • Khalil, M. I. (2020). In silico detection of DNA methylation in fungi Neurospora crassa genes, rid-1 and dim-2. AIP Conference Proceedings, 2213.
  • Nabati, M. (2020). Exploring molecular docking and electronic studies of [11C]LY2795050 as a novel antagonist tracer for positron emission tomography (PET) scan of the kappa (κ) and mu (µ) opioid receptors (KOR and MOR). Journal of Medicinal and Chemical Sciences, 3(1) 22-34.
  • Nabati, M., Bodaghi-Namileh, V. (2020). Design of novel tazarotene derivatives as potential antipsoriatic drugs: physicochemical properties study and molecular docking analysis of their binding to retinoic acid receptor family (RAR-alpha, RAR-beta and RAR-gamma). Journal of Medicinal and Chemical Sciences, 3(2) 162-175.
  • Rizvi, S. M. D., Shakil, S., & Haneef, M. (2013). A simple click by click protocol to perform docking: Autodock 4.2 made easy for non-bioinformaticians. EXCLI Journal, 12(June), 830–857.
  • Saberi Fathi, S. M., & Tuszynski, J. A. (2014). A simple method for finding a protein’s ligand-binding pockets. BMC Structural Biology, 14(1), 1–9.
  • Shende, G., Haldankar, H., Barai, R. S., Bharmal, M. H., Shetty, V., Idicula-Thomas, S., & Hancock, J. (2017). PBIT: Pipeline builder for identification of drug targets for infectious diseases. Bioinformatics, 33(6), 929–931.
  • Soleimani, M., Mirzaei, M., Mofid, M. R., Khodarahmi, G., Rahimpour, S. F. (2020). Lactoperoxidase inhibition by tautomeric propylthiouracils. Asian Journal of Green Chemistry, 4(1) 1-10.
  • Stank, A., Kokh, D. B., Fuller, J. C., & Wade, R. C. (2016). Protein Binding Pocket Dynamics. Accounts of Chemical Research, 49(5), 809–815.
  • Tian, W., Chen, C., Lei, X., Zhao, J., & Liang, J. (2018). CASTp 3.0: Computed atlas of surface topography of proteins. Nucleic Acids Research, 46(W1), W363–W367.
  • Van Den Berg, B., Chembath, A., Jefferies, D., Basle, A., Khalid, S., & Rutherford, J. C. (2016). Structural basis for Mep2 ammonium transceptor activation by phosphorylation. Nature Communications, 7, 1–11.


This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.