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Synthesis and docking simulation of 2- benzoylcyclohexanon e for potential colon cancer treatment / Ong Jia Xian

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Ong, Jia Xian [author.]

Material type: Text

text

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unmediated

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volume

ISBN:

THE0010487 (Local)

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Dissertation note: Final Year Report (Bachelor of Applied Science of Industrial Chemistry) -- Universiti Malaysia Pahang Al-Sultan Abdullah - 2025 Abstract: Colorectal cancer (CRC) remains one of the leading causes of cancer-related mortality globally, emphasizing the need for innovative therapeutic approaches. This study explores the synthesis, characterization, and molecular docking analysis of 2- benzyolcyclohexanone compound, focusing on 2-benzoylcyclohexanone as a promising potential inhibitor of the epidermal growth factor receptor (EGFR), a pivotal protein in CRC progression. The research was conducted in two phases: the first involved the synthesis of the 2-benzyolcyclohexanone compound using Stork enamine alkylation and nucleophilic substitution methods, followed by structural characterization using Fouriertransform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy. FTIR analysis revealed characteristic carbonyl peaks at 1710.51 cm⁻¹ and 1683.10 cm⁻¹, confirming the 2-benzyolcyclohexanone structure. The 1H proton NMR spectrum exhibited aromatic signals between 1.773 and 4.335 ppm, further validating the compound's structure. In the second phase, molecular docking simulations were performed using SwissDock to investigate binding interactions with EGFR. The synthesized 2-benzyolcyclohexanone demonstrated moderate binding affinity (binding energy: -4.824 kcal/mol) compared to Fruquintinib (-5.398 kcal/mol) and AQ4 (-4.895 kcal/mol). Key interactions included hydrophobic forces and π-stacking, which are critical for receptor inhibition. Despite a slightly lower binding affinity than standard inhibitors, 2-benzoylcyclohexanone exhibits significant potential as a lead compound due to its 2-benzyolcyclohexanone scaffold, which serves as an excellent starting point for further optimization.This study establishes a foundation for the development of accessible and cost-effective CRC treatments. Future directions include in vitro cytotoxicity assays, structure-activity relationship (SAR) studies, and in vivo testing to enhance the compound's efficacy and safety profile.

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Holdings
Item type	Current library	Call number	Status	Date due	Barcode
Final Year Report	UMPLIB GAMBANG	FIST .J53 2025 r Bc. (Browse shelf(Opens below))	Not for loan		T000003759

Faculty of Industrial Sciences and Technology

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

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Colorectal cancer (CRC) remains one of the leading causes of cancer-related mortality globally, emphasizing the need for innovative therapeutic approaches. This study explores the synthesis, characterization, and molecular docking analysis of 2- benzyolcyclohexanone compound, focusing on 2-benzoylcyclohexanone as a promising potential inhibitor of the epidermal growth factor receptor (EGFR), a pivotal protein in CRC progression. The research was conducted in two phases: the first involved the synthesis of the 2-benzyolcyclohexanone compound using Stork enamine alkylation and nucleophilic substitution methods, followed by structural characterization using Fouriertransform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy. FTIR analysis revealed characteristic carbonyl peaks at 1710.51 cm⁻¹ and 1683.10 cm⁻¹, confirming the 2-benzyolcyclohexanone structure. The 1H proton NMR spectrum exhibited aromatic signals between 1.773 and 4.335 ppm, further validating the compound's structure. In the second phase, molecular docking simulations were performed using SwissDock to investigate binding interactions with EGFR. The synthesized 2-benzyolcyclohexanone demonstrated moderate binding affinity (binding energy: -4.824 kcal/mol) compared to Fruquintinib (-5.398 kcal/mol) and AQ4 (-4.895 kcal/mol). Key interactions included hydrophobic forces and π-stacking, which are critical for receptor inhibition. Despite a slightly lower binding affinity than standard inhibitors, 2-benzoylcyclohexanone exhibits significant potential as a lead compound due to its 2-benzyolcyclohexanone scaffold, which serves as an excellent starting point for further optimization.This study establishes a foundation for the development of accessible and cost-effective CRC treatments. Future directions include in vitro cytotoxicity assays, structure-activity relationship (SAR) studies, and in vivo testing to enhance the compound's efficacy and safety profile.