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 (MD) 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) in C. citratus extract to combating cancer and neurodegenerative diseases through mechanisms targeting XDH and MMP9.

Get full paper: https://www.researchgate.net/publication/381698474_ADME_Molecular_Targets_Docking_and_Dynamic_Simulation_Studies_of_Phytoconstituents_of_Cymbopogon_citratus_DC

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