Antimicrobial activity of Vitex agnus-castus Essential Oil and Molecular Docking Study of Its Major Constituents

Abstract

Antimicrobial resistance represents a public health problem worldwide that is associated with high morbidity and mortality which rose up the need for natural products as being an effective alternative. This study aims to evaluate the antimicrobial activity of the Vitex agnus-cactus L. essential oil (EO) towards bacterial and fungal strains of economic importance, besides, correlating its chemical constituents to the observed antimicrobial and antifungal activity using molecular docking. The chemical composition of essential oil was analyzed by gas chromatography-mass spectroscopy (GC-MS), where oxygenated monoterpenes (44.98 %) and monoterpenes (32.2 %) represented the major classes. Molecular docking study was carried out for the major identified essential oil constituents against bacterial protein targets, where, sabinene, 1,8 cineole, and linalool (the major oil constituents) acted on multi targets and reflected the effective antibacterial activity. Additionally, caryophyllene and verticiol showed a high binding affinity to Candida’s Farnesyl pyrophosphate synthase, a critical enzyme responsible for cell membrane integrity. V. agnus-cactus L. oil demonstrated itself as a powerful anticandidal agent providing a possible candidate in the pharmaceutical formulations.