Biological and in silico studies of methyl 2-(2-methoxy-2oxoethyl)-4-methylfuran-3-carboxylate as a promising antimicrobial agent

Herein, we report the biological and in silico investigations of synthesized furan derivative as a promised antimicrobial agent. The biological activity of synthesized targeted compound was investigated against opportunistic gram-positive (Bacillus mesentericus, B. subtilis and Staphylococcus aureus) and gram- negative (Acinetobacter baumannii, Escherichia coli, Klebsiella pneumoniae and Pseudomonas aeruginosa) bacteria, as well as yeast of genus Candida (C. albicans, C. guillermondii and C. tropicalis). The studied substance inhibited the growth of all bacteria and fungi at concentrations of 0.3-0.05%, whereas MIC in relation to the test organisms varied between 62.5 and 15.6 mu g mL showing the lowest value for S. aureus and A. baumannii. The obtained results were also compared with the activity of pristine antibiotics (gentamicin and fluconazole), which revealed the more potent activity of the targeted compound than that of antibiotics. Computational analyses of the studied compound are performed at M06-2X/6-31+G(d,p) level in the water. Molecular docking calculations revealed 2CCG (TMK) and 4FUV (CarO) proteins as target proteins in the case of S. aureus and A. baumannii respectively, whereas p450 cytochrome analyses demonstrated the inhibition of CYP2C9 protein. ADME properties and MM-GBSA analyses showed that the studied compound exhibits better results than pristine antibiotic as in the case of experimental analysis.