Phytoconstituents obtained from Tanzanian medicinal plants display a high potential to inhibit Glucosamine-6-phosphate synthase as an antimicrobial target
Journal Title: JOURNAL OF BIOLOGICAL ENGINEERING RESEARCH AND REVIEW - Year 2017, Vol 4, Issue 1
Abstract
Recent pharmacological research has focused attention on biological properties of bioactive compounds derived from medicinal plants. With the aid of in silico modeling and computational studies, the possible antimicrobial activity of phytoconstituents isolated from various Tanzanian medicinal plants was investigated. Out of the eighteen compounds selected and docked against a critical antimicrobial target, Glucosamine-6-phosphate synthase from Escherichia coli (E. Coli), eight (8) compounds including baphikinone, annonaine, rheediaxanthone B, isorheediaxanthone, forbexanthone, amaniensine, 12-hydroxy-des-D-garcigerrin A and baphikixanthone showed high binding affinity towards the enzyme. The molecular interaction, in comparison with the reference compounds, fructose-6-phosphate and fluconazole revealed that the compounds favorably docked on the binding site and the enzyme-ligand complex possessed low binding energy value, implying that the compounds may be potent inhibitors of the enzyme. The binding energy values obtained ranged from -7.0 kcal/mol to -9.3 kcal/mol compared to -7.6 kcal/mol and -6.0 kcal/mol obtained for fluconazole and fructose-6-phosphate respectively. The compounds penetrated and appeared to completely blocked the active site and, engaged amino acid residues at the active site in strong hydrogen bonds. These residues include Val-399, Thre-352, Glu-488, Ser-349, Gln-348, Thre-302, Ala- 602, Lys-603, and Ser-303 most of which are required for catalytic activity. Hydrophobic interaction also seemed to participate in stabilizing the enzyme-ligand complex. Overall, the binding affinity and configuration for the selected phytoconstituents were comparable to the control ligands. Hence, the compounds may competitively hinder the synthesis of glucosamine-6-phosphate that is required for bacterial and fungal cell wall production. The results obtained in this study validate the antimicrobial potential of the medicinal plant sources of the compounds and show that they possess the ability to inhibit glucosamine-6-phosphate synthase as a target while providing insights into the possible molecular interaction involved in the antimicrobial effects observed in earlier reported wet experiments.
Authors and Affiliations
Tomisin Happy Ogunwa
Keywords
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