In Silico Molecular Docking Approach Against Enzymes Causing Alzheimer’s Disease Using Borassus flabellifer Linn

• Published in: Applied biochemistry and biotechnology Vol. 194; no. 4; pp. 1804 - 1813
• Main Authors: Abraham, Jason Tom, Maharifa, H. Noorul Samsoon, Hemalatha, S.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.04.2022; Springer Nature B.V
• Subjects: Acetylcholinesterase; Acetylcholinesterase - metabolism; Affinity; Alzheimer Disease - drug therapy; Alzheimer Disease - metabolism; Alzheimer's disease; Amyloid Precursor Protein Secretases - metabolism; Amyloid Precursor Protein Secretases - therapeutic use; Arecaceae; Binding; Biochemistry; Biotechnology; Chemistry; Chemistry and Materials Science; Cognitive ability; Drugs; Enzymes; Haustoria; Humans; Molecular docking; Molecular Docking Simulation; Neurodegenerative diseases; Original; Original Article; Pharmacokinetics; Pharmacology; Secretase; Side effects; β-secretase; Alzheimer’s disease; Acetylcholinesterase; GC–MS analysis; Borassus flabellifer
• ISSN: 0273-2289; 1559-0291
• DOI: 10.1007/s12010-021-03779-3

Alzheimer’s disease is a life-threatening neurodegenerative disorder. About 50 million people across the globe are affected by this disease. At final stages, this disease causes patients to lose cognitive ability, memory, and brain cells to the point of being totally dependent on other individuals for livelihood. The incidence of this disease is increasing across the world in the recent years, making the need of a better drug an urgency. Existing drugs show various side effects and natural sources of medicinal drugs are being explored. In this study, we explore the activity of natural compounds isolated through GC–MS analysis from the haustoria of palmyra palm against two major Alzheimer’s disease-causing enzymes, β-secretase and acetylcholinesterase. The binding affinity of these compounds against the target proteins and their pharmacokinetic properties were checked. Among the 37 compounds docked, 5 compounds showed good binding affinity and pharmacokinetic properties. These natural compounds showed a potential as a drug against Alzheimer’s disease. Further research is needed to study the synergistic activity of the compounds in live cells.