Molecular docking study on biomolecules isolated from endophytic fungi

Authors

  • Janko Ignjatović Department of Drug Analysis, University of Belgrade - Faculty of Pharmacy, Vojvode Stepe 450, 11221 Belgrade, Serbia https://orcid.org/0000-0002-9077-846X
  • Nevena Đajić Department of Drug Analysis, University of Belgrade - Faculty of Pharmacy, Vojvode Stepe 450, 11221 Belgrade, Serbia https://orcid.org/0000-0003-4420-9781
  • Jovana Krmar Department of Drug Analysis, University of Belgrade - Faculty of Pharmacy, Vojvode Stepe 450, 11221 Belgrade, Serbia
  • Ana Protić Department of Drug Analysis, University of Belgrade - Faculty of Pharmacy, Vojvode Stepe 450, 11221 Belgrade, Serbia https://orcid.org/0000-0002-6304-1913
  • Borut Štrukelj Faculty of Pharmacy, University of Ljubljana, Aškerčeva cesta 7, 1000 Ljubljana, Slovenia
  • Biljana Otašević Department of Drug Analysis, University of Belgrade - Faculty of Pharmacy, Vojvode Stepe 450, 11221 Belgrade, Serbia https://orcid.org/0000-0002-4747-927X

DOI:

https://doi.org/10.2298/JSC200815002I

Keywords:

endophytes, antibacterial activity, in silico drug discovery.

Abstract

Recently, growing interest is devoted to investigation of compounds with antimicrobial activity due to rising cases of resistance of microbes to known therapy. Reliable and versatile source of novel drug discovery was recently found among endophytic fungi. Up to now, the research usually enclosed with in vitro evaluation of antimicrobial activity and chemical structure elucidation of biomolecules extracted from fungal material. Therefore, this research was designed as an extension to previous investigations of endophytic fungi growing on conifer needles by means of conducting a molecular docking study. The in silico methods were used with the main goal to make a contribution to the understanding of the mechanisms underlying the interaction of biomolecules isolated from fungus Phomopsis species and eight different types of receptors that belong to usually multidrug resistant bacterial pathogens. The results revealed valuable interactions with receptors 3G7B (Staphylococcus aureus’s gyrase B), 1F0K (1.9 Å structure of Escherichia Colis transferase) and 1SHV (Klebsiella pneumoniae’s SHV-1 β -lactamase) thus pointing out to the receptors which trigger antibiotic response upon activation by the most potent compounds 325-3, 325-5, phomoenamide and phomol. These findings also recommended further discovery of novel potent and broad-spectrum antibiotics based on the structure of selected molecules.

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Graphical Abstract

Published

2021-01-14

How to Cite

[1]
J. Ignjatović, N. Đajić, J. Krmar, A. Protić, B. Štrukelj, and B. Otašević, “Molecular docking study on biomolecules isolated from endophytic fungi”, J. Serb. Chem. Soc., vol. 85, no. 5, p. -, Jan. 2021.

Issue

Section

Biochemistry & Biotechnology