Molecular docking study on biomolecules isolated from endophytic fungi

Abstract

Recently, growing interest has been devoted to the investigation of compounds with antimicrobial activity due to rising cases of resistance of microbes to known therapies. A reliable and versatile source of novel drug discovery was recently found among endophytic fungi. Hitherto, the research usually enclosed the 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 coli’s transferase) and 1SHV (Klebsiella pneumoniae’s SHV-1 β-lactamase) thus pointing out the receptors that 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 broadspectrum antibiotics based on the structure of selected molecules.

Keywords

• endophytes
• antibacterial activity
• in silico drug discovery