ADME, Molecular Targets, Docking, and Dynamic Simulation Studies of Phytoconstituents of Cymbopogon citratus (DC.)

Cymbopogon citratus (DC) Stapf. is utilized in both culinary and medicinal contexts, wherein its extracts demonstrate a range of therapeutic properties, including antidiabetic, antioxidant, and anti-inflammatory activities. This investigation aimed to computationally analyze phytochemicals of C. citratus, evaluating their pharmacokinetics and binding dynamics. The findings revealed a combination of high and low gastrointestinal absorption (GIA) for C. citratus (DC.) phytochemicals, with some exhibiting permeability across the blood-brain barrier (BBB). Xanthine dehydrogenase/oxidase (XDH) emerged as the primary human molecular target of C. citratus phytocompounds, while XDH and matrix metalloproteinase-9 (MMP9) have central connectivity in the protein interaction network. Orientin has best binding affinity with XDH (−9.083 kcal.mol−1) and MMP9 (−9.051 kcal.mol−1). Molecular dynamic simulations indicated the favorable stability and interactions of XDH with orientin and quercetin, respectively. In summary, this investigation underscores the potential of twenty-six (26) phytochemicals in C. citratus extract to combat cancer and neurodegenerative diseases through mechanisms targeting XDH and MMP9.