Normal view MARC view ISBD view

Synthesis of 2-(3-methoxybenzoyl) cycl ohexan-1-one and exploration of their potential as antialzheimer agents through molecular docking studies / Shanjievan A/l Arivazhagan

By:

Shanjievan A/l Arivazhagan [author.]

Material type: Text

text

Media type:

unmediated

Carrier type:

volume

ISBN:

THE0010485 (Local)

Subject(s):

Online resources:

Click here to access online

Dissertation note: Final Year Report (Bachelor of Applied Science of Industrial Chemistry) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025 Abstract: Alzheimer’s disease (AD) is a progressive neurodegenerative disorder associated with neuronal death, cognitive decline, and amyloid plaques and neurofibrillary tangles. Treatments available today are limited to symptom management and are often accompanied by significant side effects, highlighting the need for safer and more effective therapeutic agents. In this study, 2-(3-methoxybenzoyl)cyclohexan-1-one was synthesized, characterized using FTIR and NMR, and evaluated for its potential as an anti-Alzheimer agent using molecular docking studies. The compound was made by enamine and acylation reactions, monitored with thin-layer chromatography (TLC), and purified with column chromatography, obtaining 0.3446 g of the product with a 14.9% yield. NMR spectroscopy confirmed 14 distinct carbon environments, and FTIR analysis confirmed diketone peaks at 1710.01 and 1677.84 cm⁻¹, validating the structure of the synthesized compound. Molecular docking studies were performed using SwissDock with the crystal structure of acetylcholinesterase (AChE, PDB ID: 4EY7). The synthesized compound showed a binding affinity of −6.503 kcal/mol, whereas the cocrystallized ligand and FDA-approved drug brexpiprazole displayed binding affinities of −7.261 kcal/mol and −7.962 kcal/mol, respectively. The synthesized compound had a lower binding affinity but exhibited four hydrophobic contacts with ALA397, ALA528, TYR382, and HIS381, and two π-stacking interactions with HIS381 and TYR382 in the AChE active site, suggesting its potential inhibitory activity. The research conducted demonstrates the promise of 2-(3-methoxybenzoyl)cyclohexan-1-one as a candidate AD therapeutic and the utility of combining synthetic chemistry and computational studies to identify and optimize novel therapeutic agents.

Tags from this library: No tags from this library for this title. Log in to add tags.

Average rating: 0.0 (0 votes)

Holdings ( 1 )
Title notes ( 4 )

Holdings
Item type	Current library	Call number	Status	Date due	Barcode
Final Year Report	UMPLIB GAMBANG	FIST .S54 2025 r Bc. (Browse shelf(Opens below))	Not for loan		T000003757

Faculty of Industrial Sciences and Technology

Final Year Report (Bachelor of Applied Science of Industrial Chemistry) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025

Include bibliographical reference

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder associated with neuronal death, cognitive decline, and amyloid plaques and neurofibrillary tangles. Treatments available today are limited to symptom management and are often accompanied by significant side effects, highlighting the need for safer and more effective therapeutic agents. In this study, 2-(3-methoxybenzoyl)cyclohexan-1-one was synthesized, characterized using FTIR and NMR, and evaluated for its potential as an anti-Alzheimer agent using molecular docking studies. The compound was made by enamine and acylation reactions, monitored with thin-layer chromatography (TLC), and purified with column chromatography, obtaining 0.3446 g of the product with a 14.9% yield. NMR spectroscopy confirmed 14 distinct carbon environments, and FTIR analysis confirmed diketone peaks at 1710.01 and 1677.84 cm⁻¹, validating the structure of the synthesized compound. Molecular docking studies were performed using SwissDock with the crystal structure of acetylcholinesterase (AChE, PDB ID: 4EY7). The synthesized compound showed a binding affinity of −6.503 kcal/mol, whereas the cocrystallized ligand and FDA-approved drug brexpiprazole displayed binding affinities of −7.261 kcal/mol and −7.962 kcal/mol, respectively. The synthesized compound had a lower binding affinity but exhibited four hydrophobic contacts with ALA397, ALA528, TYR382, and HIS381, and two π-stacking interactions with HIS381 and TYR382 in the AChE active site, suggesting its potential inhibitory activity. The research conducted demonstrates the promise of 2-(3-methoxybenzoyl)cyclohexan-1-one as a candidate AD therapeutic and the utility of combining synthetic chemistry and computational studies to identify and optimize novel therapeutic agents.