The Insight of In Silico and In Vitro evaluation of Beta vulgaris phytochemicals against Alzheimer’s disease targeting acetylcholinesterase

Abstract

B. vulgaris extracts possess antioxidant, anti-inflammatory along with its role in improving memory disorders. Subsequently, in vitro and in silico studies of its purified phytochemicals may expand complementary and alternative Alzheimer’s therapeutic option. Super activation of acetylcholinesterase enzyme is associated explicitly with Alzheimer’s disease (AD) ultimately resulting in senile dementia. Hence, acetylcholinesterase enzyme inhibition is employed as a promising approach for AD treatment. Many FDA approved drugs are unable to cure the disease progression completely. The Present study was devised to explore the potential bioactive phytochemicals of B. vulgaris as alternative therapeutic agents against AD by conducting in vitro and in silico studies. To achieve this, chemical structures of phytochemicals were recruited from PubChem. Further, these compounds were analyzed for their binding affinities towards acetylcholinesterase (AChE) enzyme. Pharmacophoric ligand-based models showed major characteristics like, HBA, HBD, hydrophobicity, aromaticity and positively ionizable surface morphology for receptor binding. Virtual screening identified three hit compounds including betanin, myricetin and folic acid with least binding score compared to the reference drug, donepezil (-17 kcal/mol). Further, in vitro studies for anti-acetylcholinesterase activity of betanin and glycine betaine were performed. Dose response analysis showed 1.271 μM and 1.203 μM 50% inhibitory concentration (IC50) values for betanin and glycine betaine compounds respectively. Our findings indicate that phytoconstituents of B. vulgaris can be implicated as an alternative therapeutic drug candidate for cognitive disorders like Alzheimer’s disease.

Extending the lore of curcumin as dipteran Butyrylcholine esterase (BChE) inhibitor: A holistic molecular interplay assessment

“…To the best of our knowledge this is an holistic report for curcumin to inhibit the dipteran BChE and the claim is further validated by performing in vitro enzyme assay using Ellman’s protocol [ 14 , 62 , 67 ]. Lastly, there are several reports suggesting synergic in silico and in vitro assessment to be extremely useful in identifying inhibitors for various ChEs of humans [ 68 – 71 ], and we have made use of similar approach for identifying inhibitor of dipteran BChE which can have extensive potential to serve as natural larvicidal agent.…”

Bioavailability of Anthocyanins: Whole Foods versus Extracts

“…Therefore, assessing the bioavailability of phytonutrients is crucial for understanding their potential health benefits and optimising their dietary intake. Various methods are being employed to assess phytonutrient bioavailability, including in silico, in vitro, and in vivo models [42,43].…”

Exploration of Flavonoids to identify Potential Therapeutic Compounds by Targeting the Non-Structural V protein of Nipah Virus

“…From the literature, we chose a large number of the druggable flavonoids. The screening process employed AutoDock Vina, a molecular docking program [25,26]. The chosen compounds were docked with certain protein receptors to assess their interactions and binding affinities with the target proteins.…”