Investigation of phytochemicals and antibacterial efficacy in flower extracts of Vernonia amygdalina: Complemented molecular docking analysis

Abstract

The use of medicinal plants is vital for treating various ailments, particularly in developing countries like Ethiopia. Herein, we report on the phytochemicals of Vernonia amygdalina as a medicinal plant and its potential for antibacterial properties with supported molecular docking analysis. The flower components of this plant were extracted using petroleum ether, acetone, and methanol over 72 h. Moreover, the antioxidant inhibition efficiency of the petroleum ether extracts was lower in percentage than the other extracts while ferric-reducing antioxidant power was greater than that of the acetone and methanol extracts. The zone of inhibition of petroleum ether extracts is lower than acetone and methanol extracts against gram-positive bacterial strains of Staphylococcus aureus. Similarly, acetone was more effective than petroleum ether and methanol against gram-negative Escherichia Coli (E. coli). More importantly, molecular docking analysis clearly demonstrated that Vernonia amygdalina flower extracts have bind to the active sites of specific proteins and higher binding affinity than antibiotics as native ligands which provide promising candidates for antibacterial activity. Overall, these findings describe that Vernonia amygdalina flower extracts have greater radical scavenging efficiency, and strong antibacterial activity, supporting its traditional use for treating various diseases.