Computer Simulation and Molecular Docking Studies of Natural Compoundschrysin, Morin and Luteolin for Neuroprotective Activity

Computer simulation studies are one of the essential stage in the novel drug development process. Insilico molecular docking studies are proved to be the best tool used to investigate the complementarity and level of interaction at the molecular level between the compound of natural or synthetic origin and a potential target. Chrysin, Morin and Luteolin are naturally occurring flavonoid compounds. These are polyphenolic compounds found as integral components of the human diet and widely distributed in plants, unicellular organisms, algae, bacteria, invertebrates, and vertebrates. These compounds possess anti-inflammatory, anti-oxidant and neuroprotective actions. In research fields, these natural compounds have been investigated as novel therapeutical agents against neurological diseases with inflammatory components, including dementia, Alzheimer disease, Parkinson disease, multiple sclerosis, stroke, and brain ischemia/reperfusion. In this study, the compounds are subjected to docking studies using Autodock vinaPyRx software.