Identification of a novel drug molecule for neurodegenerative disease from marine algae through in-silico analysis

Abstract

Cognitive functions are lost due to the rapid hydrolysis of acetylcholine including Acetylcholinesterase (AChE) and Butyrylcholinesterase (BChE). Marine algae-derived compounds were reported for their neuroprotective activities and hence they can be utilised for treating neurodegenerative ailments like Alzheimer’s Disease and Parkinson’s Disease which are due to the loss of cognitive functions. Major attention is currently paid to seaweeds due to their health benefits and high nutritional values. Sea weeds are of a rich sense of natural bioactive compounds which antioxidants, pharmaceutical compounds, flavonoids and alkaloids. They also contain a high amount of vitamins A, D, E, C and Ca, K, Mg and Fe. Regular consumption of a marine algae-based diet may boost immunities. In searching for natural cholinesterase inhibitors, the present study is focussed on some marine bioactive compounds reported from brown, red and green algae. Molecular docking studies have been carried out along with molecular dynamics simulations studies and binding energy calculations resulting in three best bioactive compounds when AChE is used as the target. The results are compared with cocrystal studies. Two best compounds, namely, Diphlorethohydroxycarmalol and Phlorofucofuroeckol from the brown seaweeds are identified as the potential lead compounds for neurodegenerative diseases, Alzheimer’s and Parkinson’s.

Communicated by Ramaswamy H. Sarma

Keywords:

• Acetylcholinesterase
• Alzheimer’s disease
• seaweeds
• molecular docking molecular dynamics simulations
• neurodegenerative diseases

Acknowledgements

The authors thanks both refrees for their valuble comments in improving the scientific comments of this manuscript. The authors DV and AKD thank AMET University for providing the computational facilities for doing the docking work. AKD thanks AMET University for providing Research Associate Fellowship. DV thanks SRMIST for the facilities provided.

Data availability statement

All data generated or analyzed during this study are included in this published article.

Disclosure statement

The authors declare no conflicts of interest.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.