Inhibition of Aspergillus VosA protein by lactic acid bacteria metabolites (in silico study)

Abstract

In this work, we performed an in silico study using 3D structure protein of VosA, and analyzed the protein interaction via molecular docking using PyRx to test the inhibition efficacy of 15 metabolites compounds produced by lactic acid bacteria in conidia germination protein of Aspergillus. The antifungal docking findings revealed that these compounds showed good interactions and binding affinity against the target involved in conidia germination. The highest binding energy (-6.3 kcal/mol) was given by stearic acid. This interaction is due to the residue amines Ser and Phe. Palmitic acid also showed a good binding affinity with -6 kcal/mol. Lactic acid has not the same efficiency as palmitic, and stearic acid, which represented a value of -3.6 kcal/mol, the values recorded by cytidine was from -5 kcal/mol, which was also important compared to oxalic and acetic acid. DOI: http://dx.doi.org/10.5281/zenodo.5609996

Keywords

• In silico
• Docking
• Antifungal
• Fungi
• Lactic acid bacteria